Molecule SMILES: CCCCCOC
Rotational constants A, B, C (GHz): 13.5649, 0.75306, 0.73294
Dipole moment mu (Debye): 0.9602
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1600.4792
Zero-point vibrational energy (Hartree): 0.193179
Internal energy at 0 K (Hartree): -312.119261
Internal energy at 298.15 K (Hartree): -312.109727
Enthalpy at 298.15 K (Hartree): -312.108783
Free energy at 298.15 K (Hartree): -312.153914
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1863.844802052
Atomization energy at 298.15 K (kcal/mol): -1876.5255039241
Atomization enthalpy at 298.15 K (kcal/mol): -1888.38165897
Atomization free energy at 298.15 K (kcal/mol): -1727.847286518