Molecule SMILES: CC1(C)C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.1131, 1.85652, 1.59888
Dipole moment mu (Debye): 1.1145
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1008.4575
Zero-point vibrational energy (Hartree): 0.18143
Internal energy at 0 K (Hartree): -387.057056
Internal energy at 298.15 K (Hartree): -387.048257
Enthalpy at 298.15 K (Hartree): -387.047313
Free energy at 298.15 K (Hartree): -387.089504
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -2017.4571227251
Atomization energy at 298.15 K (kcal/mol): -2030.6002987301
Atomization enthalpy at 298.15 K (kcal/mol): -2042.455198758
Atomization free energy at 298.15 K (kcal/mol): -1875.1926748081