Molecule SMILES: CC1COC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.80818, 1.34722, 0.95186
Dipole moment mu (Debye): 4.5658
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1249.4798
Zero-point vibrational energy (Hartree): 0.159189
Internal energy at 0 K (Hartree): -423.085742
Internal energy at 298.15 K (Hartree): -423.076885
Enthalpy at 298.15 K (Hartree): -423.075941
Free energy at 298.15 K (Hartree): -423.119191
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1899.12461305
Atomization energy at 298.15 K (kcal/mol): -1910.453660536
Atomization enthalpy at 298.15 K (kcal/mol): -1921.122568554
Atomization free energy at 298.15 K (kcal/mol): -1770.603239742