Molecule SMILES: OC12CC1(O)C1CC2C1
Rotational constants A, B, C (GHz): 2.5156, 1.83857, 1.63929
Dipole moment mu (Debye): 2.2948
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 931.1255
Zero-point vibrational energy (Hartree): 0.160258
Internal energy at 0 K (Hartree): -422.974387
Internal energy at 298.15 K (Hartree): -422.966866
Enthalpy at 298.15 K (Hartree): -422.965922
Free energy at 298.15 K (Hartree): -423.005591
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1829.248348355
Atomization energy at 298.15 K (kcal/mol): -1841.415747865
Atomization enthalpy at 298.15 K (kcal/mol): -1852.084655883
Atomization free energy at 298.15 K (kcal/mol): -1699.318217342