Molecule SMILES: CC1CC11CC(O)C=C1
Rotational constants A, B, C (GHz): 2.88322, 1.20298, 1.01254
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1264.7061
Zero-point vibrational energy (Hartree): 0.18251
Internal energy at 0 K (Hartree): -387.090941
Internal energy at 298.15 K (Hartree): -387.081946
Enthalpy at 298.15 K (Hartree): -387.081002
Free energy at 298.15 K (Hartree): -387.125029
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -2038.7202651901
Atomization energy at 298.15 K (kcal/mol): -2051.7404494311
Atomization enthalpy at 298.15 K (kcal/mol): -2063.595349459
Atomization free energy at 298.15 K (kcal/mol): -1897.4849320331