Molecule SMILES: COCCCCC=O
Rotational constants A, B, C (GHz): 12.03944, 0.53029, 0.52275
Dipole moment mu (Debye): 2.8733
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2064.9937
Zero-point vibrational energy (Hartree): 0.174109
Internal energy at 0 K (Hartree): -386.141684
Internal energy at 298.15 K (Hartree): -386.131544
Enthalpy at 298.15 K (Hartree): -386.130599
Free energy at 298.15 K (Hartree): -386.178299
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1837.7341525621
Atomization energy at 298.15 K (kcal/mol): -1849.146031236
Atomization enthalpy at 298.15 K (kcal/mol): -1860.407935259
Atomization free energy at 298.15 K (kcal/mol): -1706.955629381