Molecule SMILES: CCCCOCC=O
Rotational constants A, B, C (GHz): 12.61736, 0.55111, 0.53685
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 2036.4257
Zero-point vibrational energy (Hartree): 0.173498
Internal energy at 0 K (Hartree): -386.143987
Internal energy at 298.15 K (Hartree): -386.133751
Enthalpy at 298.15 K (Hartree): -386.132806
Free energy at 298.15 K (Hartree): -386.180757
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1839.179305789
Atomization energy at 298.15 K (kcal/mol): -1850.5309435991
Atomization enthalpy at 298.15 K (kcal/mol): -1861.792847622
Atomization free energy at 298.15 K (kcal/mol): -1708.4980465031