Molecule SMILES: CC1C2CC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.46204, 1.60421, 1.27836
Dipole moment mu (Debye): 1.6976
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1090.5109
Zero-point vibrational energy (Hartree): 0.18431
Internal energy at 0 K (Hartree): -387.086143
Internal energy at 298.15 K (Hartree): -387.078034
Enthalpy at 298.15 K (Hartree): -387.07709
Free energy at 298.15 K (Hartree): -387.118157
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -2035.7094770081
Atomization energy at 298.15 K (kcal/mol): -2049.2856342231
Atomization enthalpy at 298.15 K (kcal/mol): -2061.140534251
Atomization free energy at 298.15 K (kcal/mol): -1893.1726901851