Molecule SMILES: CC12C3CC1(O)C=CC23
Rotational constants A, B, C (GHz): 2.13211, 2.09592, 1.63887
Dipole moment mu (Debye): 0.8746
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 947.8348
Zero-point vibrational energy (Hartree): 0.159079
Internal energy at 0 K (Hartree): -385.865744
Internal energy at 298.15 K (Hartree): -385.857749
Enthalpy at 298.15 K (Hartree): -385.856805
Free energy at 298.15 K (Hartree): -385.897585
Heat capacity at 298.15 K (cal/mol K): 32.214
Atomization energy at 0 K (kcal/mol): -1897.7497408311
Atomization energy at 298.15 K (kcal/mol): -1909.6203285841
Atomization enthalpy at 298.15 K (kcal/mol): -1920.289236602
Atomization free energy at 298.15 K (kcal/mol): -1768.4753567231