Molecule SMILES: CCCCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.41537, 0.54929, 0.52271
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 2152.8433
Zero-point vibrational energy (Hartree): 0.178577
Internal energy at 0 K (Hartree): -424.264172
Internal energy at 298.15 K (Hartree): -424.253252
Enthalpy at 298.15 K (Hartree): -424.252308
Free energy at 298.15 K (Hartree): -424.302546
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -2010.748424006
Atomization energy at 298.15 K (kcal/mol): -2022.560025913
Atomization enthalpy at 298.15 K (kcal/mol): -2034.4149259411
Atomization free energy at 298.15 K (kcal/mol): -1871.9465707511