Molecule SMILES: COCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.44249, 0.91729, 0.89082
Dipole moment mu (Debye): 0.9209
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1404.0792
Zero-point vibrational energy (Hartree): 0.18352
Internal energy at 0 K (Hartree): -424.192496
Internal energy at 298.15 K (Hartree): -424.184053
Enthalpy at 298.15 K (Hartree): -424.183109
Free energy at 298.15 K (Hartree): -424.226066
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1965.7710889221
Atomization energy at 298.15 K (kcal/mol): -1979.137030622
Atomization enthalpy at 298.15 K (kcal/mol): -1990.99193065
Atomization free energy at 298.15 K (kcal/mol): -1823.954682431