Molecule SMILES: CC1CC=C(CO)C1
Rotational constants A, B, C (GHz): 5.35336, 1.12393, 0.9686
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1235.5521
Zero-point vibrational energy (Hartree): 0.176944
Internal energy at 0 K (Hartree): -349.019453
Internal energy at 298.15 K (Hartree): -349.010747
Enthalpy at 298.15 K (Hartree): -349.009803
Free energy at 298.15 K (Hartree): -349.052781
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1897.708952746
Atomization energy at 298.15 K (kcal/mol): -1910.021306835
Atomization enthalpy at 298.15 K (kcal/mol): -1921.283838367
Atomization free energy at 298.15 K (kcal/mol): -1765.123831154