Molecule SMILES: CC1C2OC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.70168, 1.49205, 1.28744
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1040.6052
Zero-point vibrational energy (Hartree): 0.135497
Internal energy at 0 K (Hartree): -458.946618
Internal energy at 298.15 K (Hartree): -458.938609
Enthalpy at 298.15 K (Hartree): -458.937665
Free energy at 298.15 K (Hartree): -458.979024
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1675.4898180851
Atomization energy at 298.15 K (kcal/mol): -1685.573260206
Atomization enthalpy at 298.15 K (kcal/mol): -1695.056176214
Atomization free energy at 298.15 K (kcal/mol): -1559.4288909901