Molecule SMILES: OC12CC1C=CC21CC1
Rotational constants A, B, C (GHz): 2.46666, 1.86697, 1.34528
Dipole moment mu (Debye): 1.1679
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1006.4216
Zero-point vibrational energy (Hartree): 0.15988
Internal energy at 0 K (Hartree): -385.869661
Internal energy at 298.15 K (Hartree): -385.861971
Enthalpy at 298.15 K (Hartree): -385.861027
Free energy at 298.15 K (Hartree): -385.901221
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1900.2076935841
Atomization energy at 298.15 K (kcal/mol): -1912.2696715821
Atomization enthalpy at 298.15 K (kcal/mol): -1922.9385796
Atomization free energy at 298.15 K (kcal/mol): -1770.756979447