Molecule SMILES: O=CC1NC2CC12C=O
Rotational constants A, B, C (GHz): 2.54204, 1.31997, 1.00924
Dipole moment mu (Debye): 3.2435
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1161.8829
Zero-point vibrational energy (Hartree): 0.122626
Internal energy at 0 K (Hartree): -437.848978
Internal energy at 298.15 K (Hartree): -437.840609
Enthalpy at 298.15 K (Hartree): -437.839665
Free energy at 298.15 K (Hartree): -437.882783
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1602.291520744
Atomization energy at 298.15 K (kcal/mol): -1611.260506881
Atomization enthalpy at 298.15 K (kcal/mol): -1620.150426884
Atomization free energy at 298.15 K (kcal/mol): -1493.7418763791