Molecule SMILES: CCC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.9178, 0.99591, 0.92079
Dipole moment mu (Debye): 2.9858
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1350.6375
Zero-point vibrational energy (Hartree): 0.157692
Internal energy at 0 K (Hartree): -423.045398
Internal energy at 298.15 K (Hartree): -423.036166
Enthalpy at 298.15 K (Hartree): -423.035222
Free energy at 298.15 K (Hartree): -423.080699
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -1873.808389954
Atomization energy at 298.15 K (kcal/mol): -1884.902121565
Atomization enthalpy at 298.15 K (kcal/mol): -1895.571029583
Atomization free energy at 298.15 K (kcal/mol): -1746.449163314