Molecule SMILES: CCOCCCC=O
Rotational constants A, B, C (GHz): 10.88247, 0.55532, 0.54384
Dipole moment mu (Debye): 3.0826
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2012.1207
Zero-point vibrational energy (Hartree): 0.173842
Internal energy at 0 K (Hartree): -386.147051
Internal energy at 298.15 K (Hartree): -386.136899
Enthalpy at 298.15 K (Hartree): -386.135955
Free energy at 298.15 K (Hartree): -386.183757
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1841.101993365
Atomization energy at 298.15 K (kcal/mol): -1852.506341931
Atomization enthalpy at 298.15 K (kcal/mol): -1863.768873463
Atomization free energy at 298.15 K (kcal/mol): -1710.380573503