Molecule SMILES: CC1C=C(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.47374, 1.64075, 1.22032
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1123.069
Zero-point vibrational energy (Hartree): 0.183418
Internal energy at 0 K (Hartree): -387.088295
Internal energy at 298.15 K (Hartree): -387.080029
Enthalpy at 298.15 K (Hartree): -387.079084
Free energy at 298.15 K (Hartree): -387.120635
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -2037.0598763761
Atomization energy at 298.15 K (kcal/mol): -2050.5375146781
Atomization enthalpy at 298.15 K (kcal/mol): -2062.391787197
Atomization free energy at 298.15 K (kcal/mol): -1894.7276574871