Molecule SMILES: [O-]C(=O)CC1C2C[NH2+]C12
Rotational constants A, B, C (GHz): 3.09085, 1.28996, 1.11221
Dipole moment mu (Debye): 6.6906
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1123.1165
Zero-point vibrational energy (Hartree): 0.149239
Internal energy at 0 K (Hartree): -439.067347
Internal energy at 298.15 K (Hartree): -439.059584
Enthalpy at 298.15 K (Hartree): -439.05864
Free energy at 298.15 K (Hartree): -439.100314
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1738.9774136511
Atomization energy at 298.15 K (kcal/mol): -1750.10377573
Atomization enthalpy at 298.15 K (kcal/mol): -1760.179687743
Atomization free energy at 298.15 K (kcal/mol): -1616.5309549721