Molecule SMILES: CCCC(CC)COC
Rotational constants A, B, C (GHz): 2.44799, 0.72905, 0.59278
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 94.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 2025.169
Zero-point vibrational energy (Hartree): 0.24961
Internal energy at 0 K (Hartree): -390.693357
Internal energy at 298.15 K (Hartree): -390.68114
Enthalpy at 298.15 K (Hartree): -390.680196
Free energy at 298.15 K (Hartree): -390.732035
Heat capacity at 298.15 K (cal/mol K): 42.894
Atomization energy at 0 K (kcal/mol): -2415.7138671921
Atomization energy at 298.15 K (kcal/mol): -2432.0435338991
Atomization enthalpy at 298.15 K (kcal/mol): -2447.456409957
Atomization free energy at 298.15 K (kcal/mol): -2237.2459150291