Molecule SMILES: CC1C2[NH2+]C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.27886, 1.21976, 0.99512
Dipole moment mu (Debye): 12.8547
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1199.9521
Zero-point vibrational energy (Hartree): 0.147424
Internal energy at 0 K (Hartree): -438.999252
Internal energy at 298.15 K (Hartree): -438.990946
Enthalpy at 298.15 K (Hartree): -438.990002
Free energy at 298.15 K (Hartree): -439.033169
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1696.2471882961
Atomization energy at 298.15 K (kcal/mol): -1707.0328129881
Atomization enthalpy at 298.15 K (kcal/mol): -1717.1087250011
Atomization free energy at 298.15 K (kcal/mol): -1574.3968631671