Molecule SMILES: CC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 4.18916, 1.83508, 1.5961
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 871.261
Zero-point vibrational energy (Hartree): 0.155406
Internal energy at 0 K (Hartree): -347.797615
Internal energy at 298.15 K (Hartree): -347.790823
Enthalpy at 298.15 K (Hartree): -347.789879
Free energy at 298.15 K (Hartree): -347.828196
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1758.8462311181
Atomization energy at 298.15 K (kcal/mol): -1770.5825319451
Atomization enthalpy at 298.15 K (kcal/mol): -1780.659071467
Atomization free energy at 298.15 K (kcal/mol): -1637.9083040751