Molecule SMILES: CC1CC1COC1CC1
Rotational constants A, B, C (GHz): 4.62633, 0.67653, 0.6356
Dipole moment mu (Debye): 1.0112
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1858.3626
Zero-point vibrational energy (Hartree): 0.204364
Internal energy at 0 K (Hartree): -388.252685
Internal energy at 298.15 K (Hartree): -388.242694
Enthalpy at 298.15 K (Hartree): -388.24175
Free energy at 298.15 K (Hartree): -388.288777
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -2139.873460972
Atomization energy at 298.15 K (kcal/mol): -2154.045751737
Atomization enthalpy at 298.15 K (kcal/mol): -2167.086643775
Atomization free energy at 298.15 K (kcal/mol): -1986.524694079