Molecule SMILES: CCC(O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.79092, 0.90611, 0.86029
Dipole moment mu (Debye): 1.5551
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1486.7977
Zero-point vibrational energy (Hartree): 0.205952
Internal energy at 0 K (Hartree): -388.309326
Internal energy at 298.15 K (Hartree): -388.299582
Enthalpy at 298.15 K (Hartree): -388.298637
Free energy at 298.15 K (Hartree): -388.344313
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -2175.416198241
Atomization energy at 298.15 K (kcal/mol): -2189.743483729
Atomization enthalpy at 298.15 K (kcal/mol): -2202.783748258
Atomization free energy at 298.15 K (kcal/mol): -2021.374033903