Molecule SMILES: CN=COC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.54194, 0.77058, 0.66346
Dipole moment mu (Debye): 2.1656
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1717.6158
Zero-point vibrational energy (Hartree): 0.166147
Internal energy at 0 K (Hartree): -440.303633
Internal energy at 298.15 K (Hartree): -440.292628
Enthalpy at 298.15 K (Hartree): -440.291683
Free energy at 298.15 K (Hartree): -440.341372
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -1886.906385311
Atomization energy at 298.15 K (kcal/mol): -1897.7754687
Atomization enthalpy at 298.15 K (kcal/mol): -1909.036745214
Atomization free energy at 298.15 K (kcal/mol): -1754.083437808