Molecule SMILES: CC1C2OC1C2(O)C=O
Rotational constants A, B, C (GHz): 4.14845, 1.1809, 1.02723
Dipole moment mu (Debye): 1.5472
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1161.2986
Zero-point vibrational energy (Hartree): 0.133796
Internal energy at 0 K (Hartree): -458.901994
Internal energy at 298.15 K (Hartree): -458.893837
Enthalpy at 298.15 K (Hartree): -458.892893
Free energy at 298.15 K (Hartree): -458.934437
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1647.4878564691
Atomization energy at 298.15 K (kcal/mol): -1657.478427258
Atomization enthalpy at 298.15 K (kcal/mol): -1666.961343266
Atomization free energy at 298.15 K (kcal/mol): -1531.4501472071