Molecule SMILES: CCC1CC=C(CO)C1
Rotational constants A, B, C (GHz): 5.04725, 0.74004, 0.66764
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1739.8739
Zero-point vibrational energy (Hartree): 0.205387
Internal energy at 0 K (Hartree): -388.307412
Internal energy at 298.15 K (Hartree): -388.29736
Enthalpy at 298.15 K (Hartree): -388.296416
Free energy at 298.15 K (Hartree): -388.342768
Heat capacity at 298.15 K (cal/mol K): 37.03
Atomization energy at 0 K (kcal/mol): -2174.2151460151
Atomization energy at 298.15 K (kcal/mol): -2188.3491587311
Atomization enthalpy at 298.15 K (kcal/mol): -2201.390050769
Atomization free energy at 298.15 K (kcal/mol): -2020.4045324981