Molecule SMILES: CCCC1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.64961, 0.84599, 0.74885
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1616.3728
Zero-point vibrational energy (Hartree): 0.180297
Internal energy at 0 K (Hartree): -424.222775
Internal energy at 298.15 K (Hartree): -424.212486
Enthalpy at 298.15 K (Hartree): -424.211542
Free energy at 298.15 K (Hartree): -424.258873
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -1984.7714339331
Atomization energy at 298.15 K (kcal/mol): -1996.9789940191
Atomization enthalpy at 298.15 K (kcal/mol): -2008.8338940471
Atomization free energy at 298.15 K (kcal/mol): -1844.5413701941