Molecule SMILES: COC1CC1NC(C)=O
Rotational constants A, B, C (GHz): 2.71014, 0.96822, 0.80683
Dipole moment mu (Debye): 3.1207
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1486.9574
Zero-point vibrational energy (Hartree): 0.168456
Internal energy at 0 K (Hartree): -440.290296
Internal energy at 298.15 K (Hartree): -440.279871
Enthalpy at 298.15 K (Hartree): -440.278927
Free energy at 298.15 K (Hartree): -440.327894
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -1878.5372977781
Atomization energy at 298.15 K (kcal/mol): -1889.770336387
Atomization enthalpy at 298.15 K (kcal/mol): -1901.03224041
Atomization free energy at 298.15 K (kcal/mol): -1745.6258715061