Molecule SMILES: CC(O)C1=C(C)C=CO1
Rotational constants A, B, C (GHz): 2.42825, 1.50238, 0.97394
Dipole moment mu (Debye): 1.165
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1221.2052
Zero-point vibrational energy (Hartree): 0.158338
Internal energy at 0 K (Hartree): -423.061194
Internal energy at 298.15 K (Hartree): -423.051893
Enthalpy at 298.15 K (Hartree): -423.050949
Free energy at 298.15 K (Hartree): -423.09572
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1883.7205221181
Atomization energy at 298.15 K (kcal/mol): -1894.7709556081
Atomization enthalpy at 298.15 K (kcal/mol): -1905.439863626
Atomization free energy at 298.15 K (kcal/mol): -1755.874976003