Molecule SMILES: CC1OC(C)C1C=O
Rotational constants A, B, C (GHz): 2.35761, 1.9967, 1.25995
Dipole moment mu (Debye): 1.4186
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1004.4956
Zero-point vibrational energy (Hartree): 0.151717
Internal energy at 0 K (Hartree): -384.936725
Internal energy at 298.15 K (Hartree): -384.928038
Enthalpy at 298.15 K (Hartree): -384.927094
Free energy at 298.15 K (Hartree): -384.970669
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1709.4631553451
Atomization energy at 298.15 K (kcal/mol): -1720.009699108
Atomization enthalpy at 298.15 K (kcal/mol): -1730.08623863
Atomization free energy at 298.15 K (kcal/mol): -1590.379517397