Molecule SMILES: CC(=O)CC1OCC=C1
Rotational constants A, B, C (GHz): 3.65844, 1.00485, 0.8833
Dipole moment mu (Debye): 3.5673
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1347.1105
Zero-point vibrational energy (Hartree): 0.157807
Internal energy at 0 K (Hartree): -423.050296
Internal energy at 298.15 K (Hartree): -423.041178
Enthalpy at 298.15 K (Hartree): -423.040234
Free energy at 298.15 K (Hartree): -423.085376
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1876.8819290361
Atomization energy at 298.15 K (kcal/mol): -1888.0471966731
Atomization enthalpy at 298.15 K (kcal/mol): -1898.716104691
Atomization free energy at 298.15 K (kcal/mol): -1749.3840229071