Molecule SMILES: CC12CC=CC=CC1O2
Rotational constants A, B, C (GHz): 2.63923, 1.67107, 1.21056
Dipole moment mu (Debye): 1.8118
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1068.8276
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -385.889042
Internal energy at 298.15 K (Hartree): -385.881127
Enthalpy at 298.15 K (Hartree): -385.880182
Free energy at 298.15 K (Hartree): -385.921017
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1912.3694455131
Atomization energy at 298.15 K (kcal/mol): -1924.2902339861
Atomization enthalpy at 298.15 K (kcal/mol): -1934.958514495
Atomization free energy at 298.15 K (kcal/mol): -1783.1791476111