Molecule SMILES: CC12CCC1C(O)C2O
Rotational constants A, B, C (GHz): 2.25733, 1.61954, 1.34222
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1082.2027
Zero-point vibrational energy (Hartree): 0.182355
Internal energy at 0 K (Hartree): -424.200639
Internal energy at 298.15 K (Hartree): -424.191682
Enthalpy at 298.15 K (Hartree): -424.190738
Free energy at 298.15 K (Hartree): -424.23408
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -1970.8808947091
Atomization energy at 298.15 K (kcal/mol): -1983.9242967831
Atomization enthalpy at 298.15 K (kcal/mol): -1995.7791968111
Atomization free energy at 298.15 K (kcal/mol): -1828.9835395571