Molecule SMILES: COC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.37358, 1.37524, 1.32934
Dipole moment mu (Debye): 0.9746
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1080.5686
Zero-point vibrational energy (Hartree): 0.185439
Internal energy at 0 K (Hartree): -387.093362
Internal energy at 298.15 K (Hartree): -387.085846
Enthalpy at 298.15 K (Hartree): -387.084902
Free energy at 298.15 K (Hartree): -387.125342
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -2040.2394644791
Atomization energy at 298.15 K (kcal/mol): -2054.187734531
Atomization enthalpy at 298.15 K (kcal/mol): -2066.042634559
Atomization free energy at 298.15 K (kcal/mol): -1897.68134235