Molecule SMILES: COC1CC1N(C)C=O
Rotational constants A, B, C (GHz): 2.71438, 1.0704, 0.8991
Dipole moment mu (Debye): 4.4987
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1363.1479
Zero-point vibrational energy (Hartree): 0.169045
Internal energy at 0 K (Hartree): -440.272245
Internal energy at 298.15 K (Hartree): -440.262206
Enthalpy at 298.15 K (Hartree): -440.261262
Free energy at 298.15 K (Hartree): -440.307999
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1867.210132819
Atomization energy at 298.15 K (kcal/mol): -1878.6853899021
Atomization enthalpy at 298.15 K (kcal/mol): -1889.947293925
Atomization free energy at 298.15 K (kcal/mol): -1733.1415799511