Molecule SMILES: CC1CC=CCC11CO1
Rotational constants A, B, C (GHz): 2.30071, 1.62951, 1.32989
Dipole moment mu (Debye): 1.6956
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1086.9173
Zero-point vibrational energy (Hartree): 0.183219
Internal energy at 0 K (Hartree): -387.092716
Internal energy at 298.15 K (Hartree): -387.084302
Enthalpy at 298.15 K (Hartree): -387.083358
Free energy at 298.15 K (Hartree): -387.125329
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -2039.8340936651
Atomization energy at 298.15 K (kcal/mol): -2053.2188606351
Atomization enthalpy at 298.15 K (kcal/mol): -2065.073760663
Atomization free energy at 298.15 K (kcal/mol): -1897.6731847331