Molecule SMILES: Cc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 7.11928, 2.15393, 1.67086
Dipole moment mu (Debye): 5.1359
Isotropic polarizability alpha (Bohr^3): 52.05
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 700.8791
Zero-point vibrational energy (Hartree): 0.090834
Internal energy at 0 K (Hartree): -360.574465
Internal energy at 298.15 K (Hartree): -360.568217
Enthalpy at 298.15 K (Hartree): -360.567273
Free energy at 298.15 K (Hartree): -360.604415
Heat capacity at 298.15 K (cal/mol K): 22.67
Atomization energy at 0 K (kcal/mol): -1238.070864437
Atomization energy at 298.15 K (kcal/mol): -1244.815331169
Atomization enthalpy at 298.15 K (kcal/mol): -1251.33452217
Atomization free energy at 298.15 K (kcal/mol): -1158.727371459