Molecule SMILES: CC1OCC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.28719, 1.6562, 1.11607
Dipole moment mu (Debye): 2.9104
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1140.2142
Zero-point vibrational energy (Hartree): 0.158472
Internal energy at 0 K (Hartree): -423.061378
Internal energy at 298.15 K (Hartree): -423.052387
Enthalpy at 298.15 K (Hartree): -423.051443
Free energy at 298.15 K (Hartree): -423.095044
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1883.8359837741
Atomization energy at 298.15 K (kcal/mol): -1895.0809450541
Atomization enthalpy at 298.15 K (kcal/mol): -1905.749853072
Atomization free energy at 298.15 K (kcal/mol): -1755.450779919