Molecule SMILES: O=CC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.91488, 1.72693, 1.47481
Dipole moment mu (Debye): 3.824
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 833.1603
Zero-point vibrational energy (Hartree): 0.106563
Internal energy at 0 K (Hartree): -382.531781
Internal energy at 298.15 K (Hartree): -382.52514
Enthalpy at 298.15 K (Hartree): -382.524196
Free energy at 298.15 K (Hartree): -382.562674
Heat capacity at 298.15 K (cal/mol K): 24.898
Atomization energy at 0 K (kcal/mol): -1456.0423906771
Atomization energy at 298.15 K (kcal/mol): -1464.3186068781
Atomization enthalpy at 298.15 K (kcal/mol): -1472.02316238
Atomization free energy at 298.15 K (kcal/mol): -1361.7861463141