Molecule SMILES: O=CCCC1CCC1=O
Rotational constants A, B, C (GHz): 3.96951, 0.75146, 0.66219
Dipole moment mu (Debye): 4.0455
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1655.286
Zero-point vibrational energy (Hartree): 0.156938
Internal energy at 0 K (Hartree): -423.046991
Internal energy at 298.15 K (Hartree): -423.037524
Enthalpy at 298.15 K (Hartree): -423.03658
Free energy at 298.15 K (Hartree): -423.082917
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1874.8080117911
Atomization energy at 298.15 K (kcal/mol): -1885.7542787871
Atomization enthalpy at 298.15 K (kcal/mol): -1896.423186805
Atomization free energy at 298.15 K (kcal/mol): -1747.840978276