Molecule SMILES: C1C2CCOCC=CC12
Rotational constants A, B, C (GHz): 2.3247, 1.69625, 1.20561
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1101.4122
Zero-point vibrational energy (Hartree): 0.185495
Internal energy at 0 K (Hartree): -387.06159
Internal energy at 298.15 K (Hartree): -387.05368
Enthalpy at 298.15 K (Hartree): -387.052736
Free energy at 298.15 K (Hartree): -387.093661
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -2020.3022485311
Atomization energy at 298.15 K (kcal/mol): -2034.003280037
Atomization enthalpy at 298.15 K (kcal/mol): -2045.858180065
Atomization free energy at 298.15 K (kcal/mol): -1877.801229721