Molecule SMILES: CC1(C)CC(CO)C=C1
Rotational constants A, B, C (GHz): 3.53737, 0.91252, 0.88217
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1463.991
Zero-point vibrational energy (Hartree): 0.204934
Internal energy at 0 K (Hartree): -388.306053
Internal energy at 298.15 K (Hartree): -388.296137
Enthalpy at 298.15 K (Hartree): -388.295193
Free energy at 298.15 K (Hartree): -388.340656
Heat capacity at 298.15 K (cal/mol K): 37.874
Atomization energy at 0 K (kcal/mol): -2173.3623612841
Atomization energy at 298.15 K (kcal/mol): -2187.5817152241
Atomization enthalpy at 298.15 K (kcal/mol): -2200.622607262
Atomization free energy at 298.15 K (kcal/mol): -2019.0792334901