Molecule SMILES: CC1=CC2CC2C(O)C1
Rotational constants A, B, C (GHz): 2.41168, 1.49764, 1.03089
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1214.0427
Zero-point vibrational energy (Hartree): 0.183472
Internal energy at 0 K (Hartree): -387.097656
Internal energy at 298.15 K (Hartree): -387.089018
Enthalpy at 298.15 K (Hartree): -387.088074
Free energy at 298.15 K (Hartree): -387.130473
Heat capacity at 298.15 K (cal/mol K): 34.187
Atomization energy at 0 K (kcal/mol): -2042.933988125
Atomization energy at 298.15 K (kcal/mol): -2056.1781930791
Atomization enthalpy at 298.15 K (kcal/mol): -2068.033093107
Atomization free energy at 298.15 K (kcal/mol): -1900.9010910291