Molecule SMILES: OC1C2C[NH2+]C12C([O-])=O
Rotational constants A, B, C (GHz): 2.78291, 1.39864, 1.14028
Dipole moment mu (Debye): 3.9097
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1075.5517
Zero-point vibrational energy (Hartree): 0.12523
Internal energy at 0 K (Hartree): -475.010133
Internal energy at 298.15 K (Hartree): -475.002193
Enthalpy at 298.15 K (Hartree): -475.001249
Free energy at 298.15 K (Hartree): -475.042751
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1566.7418808761
Atomization energy at 298.15 K (kcal/mol): -1575.9794408651
Atomization enthalpy at 298.15 K (kcal/mol): -1584.869360868
Atomization free energy at 298.15 K (kcal/mol): -1457.191359656