Molecule SMILES: [NH3+]C1CC2C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.6434, 1.15843, 1.0616
Dipole moment mu (Debye): 16.3618
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1542
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1222
Electronic spatial extent r2 (Bohr^2): 1164.3367
Zero-point vibrational energy (Hartree): 0.148792
Internal energy at 0 K (Hartree): -439.003489
Internal energy at 298.15 K (Hartree): -438.99527
Enthalpy at 298.15 K (Hartree): -438.994326
Free energy at 298.15 K (Hartree): -439.03649
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1698.9059439291
Atomization energy at 298.15 K (kcal/mol): -1709.7461619041
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8220739171
Atomization free energy at 298.15 K (kcal/mol): -1576.4808205561