Molecule SMILES: C1CC2CC=CC(O1)O2
Rotational constants A, B, C (GHz): 2.42313, 2.01675, 1.62372
Dipole moment mu (Debye): 2.2464
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 923.7194
Zero-point vibrational energy (Hartree): 0.163129
Internal energy at 0 K (Hartree): -423.041701
Internal energy at 298.15 K (Hartree): -423.03489
Enthalpy at 298.15 K (Hartree): -423.033946
Free energy at 298.15 K (Hartree): -423.072551
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1871.4884891811
Atomization energy at 298.15 K (kcal/mol): -1884.1014200811
Atomization enthalpy at 298.15 K (kcal/mol): -1894.7703280991
Atomization free energy at 298.15 K (kcal/mol): -1741.3362199821