Molecule SMILES: CC1CC=C(CO)C1C
Rotational constants A, B, C (GHz): 3.09791, 1.05047, 0.86123
Dipole moment mu (Debye): 1.4826
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1429.3999
Zero-point vibrational energy (Hartree): 0.205187
Internal energy at 0 K (Hartree): -388.30618
Internal energy at 298.15 K (Hartree): -388.296132
Enthalpy at 298.15 K (Hartree): -388.295188
Free energy at 298.15 K (Hartree): -388.340974
Heat capacity at 298.15 K (cal/mol K): 37.693
Atomization energy at 0 K (kcal/mol): -2173.442054927
Atomization energy at 298.15 K (kcal/mol): -2187.5785776791
Atomization enthalpy at 298.15 K (kcal/mol): -2200.619469717
Atomization free energy at 298.15 K (kcal/mol): -2019.2787813521