Molecule SMILES: CC(C)(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.2432, 1.3732, 1.19646
Dipole moment mu (Debye): 3.4254
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1175.5983
Zero-point vibrational energy (Hartree): 0.179984
Internal energy at 0 K (Hartree): -424.213758
Internal energy at 298.15 K (Hartree): -424.203859
Enthalpy at 298.15 K (Hartree): -424.202914
Free energy at 298.15 K (Hartree): -424.248802
Heat capacity at 298.15 K (cal/mol K): 35.9
Atomization energy at 0 K (kcal/mol): -1979.1131852801
Atomization energy at 298.15 K (kcal/mol): -1991.5654738761
Atomization enthalpy at 298.15 K (kcal/mol): -2003.4197463951
Atomization free energy at 298.15 K (kcal/mol): -1838.221727055