Molecule SMILES: CCCCC(CO)CO
Rotational constants A, B, C (GHz): 3.29919, 0.59912, 0.53178
Dipole moment mu (Debye): 2.6563
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 2149.3603
Zero-point vibrational energy (Hartree): 0.227614
Internal energy at 0 K (Hartree): -426.628524
Internal energy at 298.15 K (Hartree): -426.617008
Enthalpy at 298.15 K (Hartree): -426.616063
Free energy at 298.15 K (Hartree): -426.666423
Heat capacity at 298.15 K (cal/mol K): 41.218
Atomization energy at 0 K (kcal/mol): -2238.6973433461
Atomization energy at 298.15 K (kcal/mol): -2253.6891608651
Atomization enthalpy at 298.15 K (kcal/mol): -2267.915417404
Atomization free energy at 298.15 K (kcal/mol): -2072.8554997721