Molecule SMILES: CC12CC1C=C(CO)C2
Rotational constants A, B, C (GHz): 3.96641, 0.99598, 0.8878
Dipole moment mu (Debye): 1.5193
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1379.3617
Zero-point vibrational energy (Hartree): 0.182194
Internal energy at 0 K (Hartree): -387.089707
Internal energy at 298.15 K (Hartree): -387.080599
Enthalpy at 298.15 K (Hartree): -387.079655
Free energy at 298.15 K (Hartree): -387.123395
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -2037.945919084
Atomization energy at 298.15 K (kcal/mol): -2050.8951948081
Atomization enthalpy at 298.15 K (kcal/mol): -2062.750094836
Atomization free energy at 298.15 K (kcal/mol): -1896.4595823271