Molecule SMILES: O=CCCC1CC1C=O
Rotational constants A, B, C (GHz): 3.73093, 0.62993, 0.57753
Dipole moment mu (Debye): 2.7988
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1864.2096
Zero-point vibrational energy (Hartree): 0.156532
Internal energy at 0 K (Hartree): -423.032925
Internal energy at 298.15 K (Hartree): -423.023181
Enthalpy at 298.15 K (Hartree): -423.022237
Free energy at 298.15 K (Hartree): -423.069327
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1865.981470197
Atomization energy at 298.15 K (kcal/mol): -1876.7539172001
Atomization enthalpy at 298.15 K (kcal/mol): -1887.422825218
Atomization free energy at 298.15 K (kcal/mol): -1739.313130966