Molecule SMILES: CC1=CC2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.03253, 1.67974, 1.54173
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1061.3161
Zero-point vibrational energy (Hartree): 0.182259
Internal energy at 0 K (Hartree): -387.074148
Internal energy at 298.15 K (Hartree): -387.065456
Enthalpy at 298.15 K (Hartree): -387.064512
Free energy at 298.15 K (Hartree): -387.106701
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -2028.182506553
Atomization energy at 298.15 K (kcal/mol): -2041.3928260211
Atomization enthalpy at 298.15 K (kcal/mol): -2053.247726049
Atomization free energy at 298.15 K (kcal/mol): -1885.9839470811