Molecule SMILES: CCCCOCC(C)O
Rotational constants A, B, C (GHz): 5.48301, 0.46584, 0.44372
Dipole moment mu (Debye): 1.8088
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 2548.5037
Zero-point vibrational energy (Hartree): 0.225778
Internal energy at 0 K (Hartree): -426.627223
Internal energy at 298.15 K (Hartree): -426.61525
Enthalpy at 298.15 K (Hartree): -426.614306
Free energy at 298.15 K (Hartree): -426.665848
Heat capacity at 298.15 K (cal/mol K): 41.814
Atomization energy at 0 K (kcal/mol): -2237.8809541371
Atomization energy at 298.15 K (kcal/mol): -2252.586000043
Atomization enthalpy at 298.15 K (kcal/mol): -2266.812884091
Atomization free energy at 298.15 K (kcal/mol): -2072.494682097