Molecule SMILES: COC1CCC(C)=CC1
Rotational constants A, B, C (GHz): 4.00452, 0.91437, 0.78692
Dipole moment mu (Debye): 0.9781
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1535.0295
Zero-point vibrational energy (Hartree): 0.20591
Internal energy at 0 K (Hartree): -388.309835
Internal energy at 298.15 K (Hartree): -388.300211
Enthalpy at 298.15 K (Hartree): -388.299267
Free energy at 298.15 K (Hartree): -388.344238
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -2175.7356003221
Atomization energy at 298.15 K (kcal/mol): -2190.1381868901
Atomization enthalpy at 298.15 K (kcal/mol): -2203.179078928
Atomization free energy at 298.15 K (kcal/mol): -2021.3269707281