Molecule SMILES: CC(=O)C1OCC=C1C
Rotational constants A, B, C (GHz): 2.2892, 1.5346, 1.10175
Dipole moment mu (Debye): 3.1829
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1169.5332
Zero-point vibrational energy (Hartree): 0.15701
Internal energy at 0 K (Hartree): -423.051601
Internal energy at 298.15 K (Hartree): -423.042143
Enthalpy at 298.15 K (Hartree): -423.041198
Free energy at 298.15 K (Hartree): -423.086461
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1877.7008282811
Atomization energy at 298.15 K (kcal/mol): -1888.652742858
Atomization enthalpy at 298.15 K (kcal/mol): -1899.321023367
Atomization free energy at 298.15 K (kcal/mol): -1750.064870172