Molecule SMILES: CCC12CC=C(C)C1O2
Rotational constants A, B, C (GHz): 4.07216, 1.06082, 0.94373
Dipole moment mu (Debye): 1.6826
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1343.4045
Zero-point vibrational energy (Hartree): 0.181522
Internal energy at 0 K (Hartree): -387.097602
Internal energy at 298.15 K (Hartree): -387.088472
Enthalpy at 298.15 K (Hartree): -387.087528
Free energy at 298.15 K (Hartree): -387.131298
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -2042.9001026391
Atomization energy at 298.15 K (kcal/mol): -2055.8355731651
Atomization enthalpy at 298.15 K (kcal/mol): -2067.690473193
Atomization free energy at 298.15 K (kcal/mol): -1901.4187859541