Molecule SMILES: CC1OC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.40022, 1.52718, 1.50074
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1003.4706
Zero-point vibrational energy (Hartree): 0.1862
Internal energy at 0 K (Hartree): -387.092112
Internal energy at 298.15 K (Hartree): -387.085165
Enthalpy at 298.15 K (Hartree): -387.08422
Free energy at 298.15 K (Hartree): -387.123019
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -2039.455078229
Atomization energy at 298.15 K (kcal/mol): -2053.760400902
Atomization enthalpy at 298.15 K (kcal/mol): -2065.614673421
Atomization free energy at 298.15 K (kcal/mol): -1896.223638943