Molecule SMILES: CCOC(C)C1COC1
Rotational constants A, B, C (GHz): 2.30388, 1.06586, 0.84666
Dipole moment mu (Debye): 2.911
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1488.9186
Zero-point vibrational energy (Hartree): 0.204003
Internal energy at 0 K (Hartree): -425.401261
Internal energy at 298.15 K (Hartree): -425.390822
Enthalpy at 298.15 K (Hartree): -425.389877
Free energy at 298.15 K (Hartree): -425.437894
Heat capacity at 298.15 K (cal/mol K): 37.015
Atomization energy at 0 K (kcal/mol): -2096.430385393
Atomization energy at 298.15 K (kcal/mol): -2110.3209246171
Atomization enthalpy at 298.15 K (kcal/mol): -2123.361189146
Atomization free energy at 298.15 K (kcal/mol): -1943.165077197