Molecule SMILES: CCOCCC(C)C
Rotational constants A, B, C (GHz): 5.80517, 0.68053, 0.63546
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1874.361
Zero-point vibrational energy (Hartree): 0.220922
Internal energy at 0 K (Hartree): -351.412762
Internal energy at 298.15 K (Hartree): -351.401913
Enthalpy at 298.15 K (Hartree): -351.400969
Free energy at 298.15 K (Hartree): -351.449417
Heat capacity at 298.15 K (cal/mol K): 38.088
Atomization energy at 0 K (kcal/mol): -2143.828650199
Atomization energy at 298.15 K (kcal/mol): -2158.350463477
Atomization enthalpy at 298.15 K (kcal/mol): -2171.984979029
Atomization free energy at 298.15 K (kcal/mol): -1986.589327506