Molecule SMILES: CC1C2OC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.04617, 1.63176, 1.21122
Dipole moment mu (Debye): 4.2893
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1088.9182
Zero-point vibrational energy (Hartree): 0.132894
Internal energy at 0 K (Hartree): -458.893274
Internal energy at 298.15 K (Hartree): -458.884442
Enthalpy at 298.15 K (Hartree): -458.883498
Free energy at 298.15 K (Hartree): -458.926847
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1642.0159779891
Atomization energy at 298.15 K (kcal/mol): -1651.582980203
Atomization enthalpy at 298.15 K (kcal/mol): -1661.065896211
Atomization free energy at 298.15 K (kcal/mol): -1526.687353897