Molecule SMILES: CCOC(C)C
Rotational constants A, B, C (GHz): 6.73269, 1.92812, 1.63086
Dipole moment mu (Debye): 0.9735
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 814.3456
Zero-point vibrational energy (Hartree): 0.163926
Internal energy at 0 K (Hartree): -272.839582
Internal energy at 298.15 K (Hartree): -272.831387
Enthalpy at 298.15 K (Hartree): -272.830442
Free energy at 298.15 K (Hartree): -272.871875
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1592.534383303
Atomization energy at 298.15 K (kcal/mol): -1603.389033985
Atomization enthalpy at 298.15 K (kcal/mol): -1613.466201016
Atomization free energy at 298.15 K (kcal/mol): -1477.554026706