Molecule SMILES: OC1CCC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.39219, 1.00209, 0.91416
Dipole moment mu (Debye): 3.0648
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1314.4667
Zero-point vibrational energy (Hartree): 0.159171
Internal energy at 0 K (Hartree): -423.044956
Internal energy at 298.15 K (Hartree): -423.036138
Enthalpy at 298.15 K (Hartree): -423.035194
Free energy at 298.15 K (Hartree): -423.079087
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1873.5310309761
Atomization energy at 298.15 K (kcal/mol): -1884.8845513131
Atomization enthalpy at 298.15 K (kcal/mol): -1895.553459331
Atomization free energy at 298.15 K (kcal/mol): -1745.437618806