Molecule SMILES: CC1=C2CC3C2C3(O)C1
Rotational constants A, B, C (GHz): 2.91759, 1.6737, 1.24829
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1039.5963
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -385.792471
Internal energy at 298.15 K (Hartree): -385.784529
Enthalpy at 298.15 K (Hartree): -385.783584
Free energy at 298.15 K (Hartree): -385.824261
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1851.770273874
Atomization energy at 298.15 K (kcal/mol): -1863.6741196041
Atomization enthalpy at 298.15 K (kcal/mol): -1874.342400113
Atomization free energy at 298.15 K (kcal/mol): -1722.4638868071