Molecule SMILES: CC1CC=CC2CC1O2
Rotational constants A, B, C (GHz): 2.3332, 1.85327, 1.40767
Dipole moment mu (Debye): 1.7676
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1030.8605
Zero-point vibrational energy (Hartree): 0.184879
Internal energy at 0 K (Hartree): -387.082981
Internal energy at 298.15 K (Hartree): -387.075177
Enthalpy at 298.15 K (Hartree): -387.074233
Free energy at 298.15 K (Hartree): -387.114866
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -2033.7252935501
Atomization energy at 298.15 K (kcal/mol): -2047.4928410101
Atomization enthalpy at 298.15 K (kcal/mol): -2059.347741038
Atomization free energy at 298.15 K (kcal/mol): -1891.1075580661