Molecule SMILES: CCOC(C)COC
Rotational constants A, B, C (GHz): 4.90975, 0.82982, 0.74649
Dipole moment mu (Debye): 0.1862
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1599.1812
Zero-point vibrational energy (Hartree): 0.197011
Internal energy at 0 K (Hartree): -387.328702
Internal energy at 298.15 K (Hartree): -387.318017
Enthalpy at 298.15 K (Hartree): -387.317073
Free energy at 298.15 K (Hartree): -387.365266
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -1954.7470108101
Atomization energy at 298.15 K (kcal/mol): -1967.594002567
Atomization enthalpy at 298.15 K (kcal/mol): -1980.042526109
Atomization free energy at 298.15 K (kcal/mol): -1810.565522898