Molecule SMILES: CCCOCCCC=O
Rotational constants A, B, C (GHz): 10.15068, 0.38718, 0.38168
Dipole moment mu (Debye): 3.103
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 2833.2462
Zero-point vibrational energy (Hartree): 0.2023
Internal energy at 0 K (Hartree): -425.435372
Internal energy at 298.15 K (Hartree): -425.423858
Enthalpy at 298.15 K (Hartree): -425.422914
Free energy at 298.15 K (Hartree): -425.474324
Heat capacity at 298.15 K (cal/mol K): 38.6
Atomization energy at 0 K (kcal/mol): -2117.835344892
Atomization energy at 298.15 K (kcal/mol): -2131.051311941
Atomization enthalpy at 298.15 K (kcal/mol): -2144.092203979
Atomization free energy at 298.15 K (kcal/mol): -1966.0252300671