Molecule SMILES: OC1CCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.92979, 1.25134, 0.9618
Dipole moment mu (Debye): 3.0386
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1220.9289
Zero-point vibrational energy (Hartree): 0.159649
Internal energy at 0 K (Hartree): -423.049645
Internal energy at 298.15 K (Hartree): -423.041118
Enthalpy at 298.15 K (Hartree): -423.040174
Free energy at 298.15 K (Hartree): -423.082914
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1876.4734206771
Atomization energy at 298.15 K (kcal/mol): -1888.009546133
Atomization enthalpy at 298.15 K (kcal/mol): -1898.678454151
Atomization free energy at 298.15 K (kcal/mol): -1747.839095749