Molecule SMILES: CCCCCCOC
Rotational constants A, B, C (GHz): 11.75274, 0.50174, 0.49146
Dipole moment mu (Debye): 1.0163
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 2320.8513
Zero-point vibrational energy (Hartree): 0.221599
Internal energy at 0 K (Hartree): -351.407713
Internal energy at 298.15 K (Hartree): -351.39684
Enthalpy at 298.15 K (Hartree): -351.395896
Free energy at 298.15 K (Hartree): -351.444546
Heat capacity at 298.15 K (cal/mol K): 37.35
Atomization energy at 0 K (kcal/mol): -2140.6603572581
Atomization energy at 298.15 K (kcal/mol): -2155.1671103201
Atomization enthalpy at 298.15 K (kcal/mol): -2168.801625872
Atomization free energy at 298.15 K (kcal/mol): -1983.5327311671