Molecule SMILES: CC1OCC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.1721, 1.08103, 1.01859
Dipole moment mu (Debye): 3.0557
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1258.7029
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -423.043425
Internal energy at 298.15 K (Hartree): -423.034723
Enthalpy at 298.15 K (Hartree): -423.033779
Free energy at 298.15 K (Hartree): -423.077225
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1872.5703146971
Atomization energy at 298.15 K (kcal/mol): -1883.996626078
Atomization enthalpy at 298.15 K (kcal/mol): -1894.665534096
Atomization free energy at 298.15 K (kcal/mol): -1744.2691970481