Molecule SMILES: OC1CCCC(C=O)=C1
Rotational constants A, B, C (GHz): 2.97992, 1.10004, 0.84221
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1344.8745
Zero-point vibrational energy (Hartree): 0.159583
Internal energy at 0 K (Hartree): -423.058873
Internal energy at 298.15 K (Hartree): -423.05021
Enthalpy at 298.15 K (Hartree): -423.049266
Free energy at 298.15 K (Hartree): -423.092325
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1882.2640737291
Atomization energy at 298.15 K (kcal/mol): -1893.714857961
Atomization enthalpy at 298.15 K (kcal/mol): -1904.383765979
Atomization free energy at 298.15 K (kcal/mol): -1753.744582948