Molecule SMILES: CCOCC1CC(C)O1
Rotational constants A, B, C (GHz): 4.68135, 0.63423, 0.62421
Dipole moment mu (Debye): 1.2766
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1933.8654
Zero-point vibrational energy (Hartree): 0.203669
Internal energy at 0 K (Hartree): -425.410419
Internal energy at 298.15 K (Hartree): -425.399911
Enthalpy at 298.15 K (Hartree): -425.398967
Free energy at 298.15 K (Hartree): -425.447452
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -2102.1771128151
Atomization energy at 298.15 K (kcal/mol): -2116.024353918
Atomization enthalpy at 298.15 K (kcal/mol): -2129.065245956
Atomization free energy at 298.15 K (kcal/mol): -1949.1628082191