Molecule SMILES: CC12CC=CC1(O)CO2
Rotational constants A, B, C (GHz): 2.06163, 1.95857, 1.58339
Dipole moment mu (Debye): 2.3106
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 976.3583
Zero-point vibrational energy (Hartree): 0.158798
Internal energy at 0 K (Hartree): -423.026046
Internal energy at 298.15 K (Hartree): -423.017812
Enthalpy at 298.15 K (Hartree): -423.016867
Free energy at 298.15 K (Hartree): -423.058206
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1861.6648357861
Atomization energy at 298.15 K (kcal/mol): -1873.3848213791
Atomization enthalpy at 298.15 K (kcal/mol): -1884.053101888
Atomization free energy at 298.15 K (kcal/mol): -1732.3346033771