Molecule SMILES: CCC1=CC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.87444, 1.07706, 1.017
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1300.6942
Zero-point vibrational energy (Hartree): 0.181658
Internal energy at 0 K (Hartree): -387.059631
Internal energy at 298.15 K (Hartree): -387.05076
Enthalpy at 298.15 K (Hartree): -387.049816
Free energy at 298.15 K (Hartree): -387.093182
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -2019.0729584001
Atomization energy at 298.15 K (kcal/mol): -2032.1709537571
Atomization enthalpy at 298.15 K (kcal/mol): -2044.025853785
Atomization free energy at 298.15 K (kcal/mol): -1877.5006529101