Molecule SMILES: CCOCCOCC
Rotational constants A, B, C (GHz): 11.7653, 0.56342, 0.54877
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 2091.3229
Zero-point vibrational energy (Hartree): 0.197377
Internal energy at 0 K (Hartree): -387.329722
Internal energy at 298.15 K (Hartree): -387.319026
Enthalpy at 298.15 K (Hartree): -387.318081
Free energy at 298.15 K (Hartree): -387.366658
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1955.3870699901
Atomization energy at 298.15 K (kcal/mol): -1968.227159148
Atomization enthalpy at 298.15 K (kcal/mol): -1980.675055181
Atomization free energy at 298.15 K (kcal/mol): -1811.439015426