Molecule SMILES: CCCCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.46149, 0.73721, 0.59041
Dipole moment mu (Debye): 2.1646
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1891.8155
Zero-point vibrational energy (Hartree): 0.178472
Internal energy at 0 K (Hartree): -424.252125
Internal energy at 298.15 K (Hartree): -424.241221
Enthalpy at 298.15 K (Hartree): -424.240277
Free energy at 298.15 K (Hartree): -424.289914
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -2003.188823083
Atomization energy at 298.15 K (kcal/mol): -2015.0104651341
Atomization enthalpy at 298.15 K (kcal/mol): -2026.865365162
Atomization free energy at 298.15 K (kcal/mol): -1864.0198770631