Molecule SMILES: O=CCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.25962, 1.00848, 0.92114
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1254.9088
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -458.94199
Internal energy at 298.15 K (Hartree): -458.933703
Enthalpy at 298.15 K (Hartree): -458.932759
Free energy at 298.15 K (Hartree): -458.975999
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1672.5857064331
Atomization energy at 298.15 K (kcal/mol): -1682.4947010521
Atomization enthalpy at 298.15 K (kcal/mol): -1691.97761706
Atomization free energy at 298.15 K (kcal/mol): -1557.5306762651