Molecule SMILES: CC12OC1C1CC1C2O
Rotational constants A, B, C (GHz): 2.56756, 1.80984, 1.35787
Dipole moment mu (Debye): 2.0435
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1003.1242
Zero-point vibrational energy (Hartree): 0.159512
Internal energy at 0 K (Hartree): -423.005006
Internal energy at 298.15 K (Hartree): -422.997007
Enthalpy at 298.15 K (Hartree): -422.996063
Free energy at 298.15 K (Hartree): -423.037025
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1848.4620464261
Atomization energy at 298.15 K (kcal/mol): -1860.3294966341
Atomization enthalpy at 298.15 K (kcal/mol): -1870.998404652
Atomization free energy at 298.15 K (kcal/mol): -1719.0433352481