Molecule SMILES: CC1C=CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.28309, 1.37439, 1.21014
Dipole moment mu (Debye): 1.3627
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1115.5264
Zero-point vibrational energy (Hartree): 0.183455
Internal energy at 0 K (Hartree): -387.091616
Internal energy at 298.15 K (Hartree): -387.083461
Enthalpy at 298.15 K (Hartree): -387.082517
Free energy at 298.15 K (Hartree): -387.123527
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -2039.143833765
Atomization energy at 298.15 K (kcal/mol): -2052.6911255661
Atomization enthalpy at 298.15 K (kcal/mol): -2064.546025594
Atomization free energy at 298.15 K (kcal/mol): -1896.5424135151