Molecule SMILES: CCOCC(C)O
Rotational constants A, B, C (GHz): 5.02395, 1.27143, 1.24031
Dipole moment mu (Debye): 2.2405
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1070.8534
Zero-point vibrational energy (Hartree): 0.169559
Internal energy at 0 K (Hartree): -348.053064
Internal energy at 298.15 K (Hartree): -348.044051
Enthalpy at 298.15 K (Hartree): -348.043107
Free energy at 298.15 K (Hartree): -348.086845
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1685.9723559301
Atomization energy at 298.15 K (kcal/mol): -1697.202256994
Atomization enthalpy at 298.15 K (kcal/mol): -1707.87242003
Atomization free energy at 298.15 K (kcal/mol): -1562.542590648