Molecule SMILES: CC(=O)CCCCO
Rotational constants A, B, C (GHz): 7.25167, 0.64153, 0.60026
Dipole moment mu (Debye): 1.2196
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1824.4937
Zero-point vibrational energy (Hartree): 0.173815
Internal energy at 0 K (Hartree): -386.163111
Internal energy at 298.15 K (Hartree): -386.152722
Enthalpy at 298.15 K (Hartree): -386.151778
Free energy at 298.15 K (Hartree): -386.200111
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1851.1797879051
Atomization energy at 298.15 K (kcal/mol): -1862.435416838
Atomization enthalpy at 298.15 K (kcal/mol): -1873.69794837
Atomization free energy at 298.15 K (kcal/mol): -1720.642855689