Molecule SMILES: OC12CC1C1CCC2C1
Rotational constants A, B, C (GHz): 2.82986, 1.66564, 1.56287
Dipole moment mu (Debye): 1.1981
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 977.5167
Zero-point vibrational energy (Hartree): 0.185977
Internal energy at 0 K (Hartree): -387.08438
Internal energy at 298.15 K (Hartree): -387.077285
Enthalpy at 298.15 K (Hartree): -387.07634
Free energy at 298.15 K (Hartree): -387.115175
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -2034.6031786411
Atomization energy at 298.15 K (kcal/mol): -2048.8156299821
Atomization enthalpy at 298.15 K (kcal/mol): -2060.669902501
Atomization free energy at 298.15 K (kcal/mol): -1891.3014583471