Molecule SMILES: CCOCCCCC=O
Rotational constants A, B, C (GHz): 10.12666, 0.38079, 0.37572
Dipole moment mu (Debye): 2.9208
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2856.4261
Zero-point vibrational energy (Hartree): 0.20233
Internal energy at 0 K (Hartree): -425.435522
Internal energy at 298.15 K (Hartree): -425.424035
Enthalpy at 298.15 K (Hartree): -425.423091
Free energy at 298.15 K (Hartree): -425.474366
Heat capacity at 298.15 K (cal/mol K): 38.579
Atomization energy at 0 K (kcal/mol): -2117.9294712421
Atomization energy at 298.15 K (kcal/mol): -2131.162381034
Atomization enthalpy at 298.15 K (kcal/mol): -2144.203273072
Atomization free energy at 298.15 K (kcal/mol): -1966.051585445