Molecule SMILES: CC1C2CC=C(C)C1O2
Rotational constants A, B, C (GHz): 2.26374, 1.61286, 1.46827
Dipole moment mu (Debye): 1.7099
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1071.3403
Zero-point vibrational energy (Hartree): 0.183285
Internal energy at 0 K (Hartree): -387.088371
Internal energy at 298.15 K (Hartree): -387.080033
Enthalpy at 298.15 K (Hartree): -387.079089
Free energy at 298.15 K (Hartree): -387.120756
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -2037.1075670601
Atomization energy at 298.15 K (kcal/mol): -2050.5400247141
Atomization enthalpy at 298.15 K (kcal/mol): -2062.394924742
Atomization free energy at 298.15 K (kcal/mol): -1894.803586076