Molecule SMILES: CC1=CC2CC(O)C1C2
Rotational constants A, B, C (GHz): 2.19905, 1.89018, 1.39157
Dipole moment mu (Debye): 1.3828
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1039.2859
Zero-point vibrational energy (Hartree): 0.184929
Internal energy at 0 K (Hartree): -387.10794
Internal energy at 298.15 K (Hartree): -387.100027
Enthalpy at 298.15 K (Hartree): -387.099083
Free energy at 298.15 K (Hartree): -387.139838
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -2049.3872906811
Atomization energy at 298.15 K (kcal/mol): -2063.0864396601
Atomization enthalpy at 298.15 K (kcal/mol): -2074.941339688
Atomization free energy at 298.15 K (kcal/mol): -1906.7777128141