Molecule SMILES: CC1=CC2(C)CC1(C)O2
Rotational constants A, B, C (GHz): 2.71196, 1.54106, 1.17245
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1151.1838
Zero-point vibrational energy (Hartree): 0.180266
Internal energy at 0 K (Hartree): -387.070311
Internal energy at 298.15 K (Hartree): -387.061154
Enthalpy at 298.15 K (Hartree): -387.060209
Free energy at 298.15 K (Hartree): -387.103302
Heat capacity at 298.15 K (cal/mol K): 35.869
Atomization energy at 0 K (kcal/mol): -2025.7747545201
Atomization energy at 298.15 K (kcal/mol): -2038.6932823031
Atomization enthalpy at 298.15 K (kcal/mol): -2050.547554822
Atomization free energy at 298.15 K (kcal/mol): -1883.8510439901