Molecule SMILES: OC1CC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.23538, 1.67155, 1.20376
Dipole moment mu (Debye): 4.0181
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1084.5736
Zero-point vibrational energy (Hartree): 0.160153
Internal energy at 0 K (Hartree): -423.049362
Internal energy at 298.15 K (Hartree): -423.040918
Enthalpy at 298.15 K (Hartree): -423.039974
Free energy at 298.15 K (Hartree): -423.082378
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1876.29583563
Atomization energy at 298.15 K (kcal/mol): -1887.884044333
Atomization enthalpy at 298.15 K (kcal/mol): -1898.552952351
Atomization free energy at 298.15 K (kcal/mol): -1747.502750925