Molecule SMILES: CC1(CO1)C1OC1C=O
Rotational constants A, B, C (GHz): 2.84489, 1.43662, 1.15197
Dipole moment mu (Debye): 3.358
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1089.9034
Zero-point vibrational energy (Hartree): 0.132641
Internal energy at 0 K (Hartree): -458.919992
Internal energy at 298.15 K (Hartree): -458.911215
Enthalpy at 298.15 K (Hartree): -458.91027
Free energy at 298.15 K (Hartree): -458.953554
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1658.7817634511
Atomization energy at 298.15 K (kcal/mol): -1668.38327866
Atomization enthalpy at 298.15 K (kcal/mol): -1677.865567159
Atomization free energy at 298.15 K (kcal/mol): -1543.44623676