Molecule SMILES: O=CC1CN1C=O
Rotational constants A, B, C (GHz): 4.41642, 2.46899, 1.84811
Dipole moment mu (Debye): 4.5415
Isotropic polarizability alpha (Bohr^3): 53.31
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 668.2479
Zero-point vibrational energy (Hartree): 0.088768
Internal energy at 0 K (Hartree): -360.507527
Internal energy at 298.15 K (Hartree): -360.500845
Enthalpy at 298.15 K (Hartree): -360.499901
Free energy at 298.15 K (Hartree): -360.538498
Heat capacity at 298.15 K (cal/mol K): 22.674
Atomization energy at 0 K (kcal/mol): -1196.066666995
Atomization energy at 298.15 K (kcal/mol): -1202.538794821
Atomization enthalpy at 298.15 K (kcal/mol): -1209.057985822
Atomization free energy at 298.15 K (kcal/mol): -1117.3638607061