Molecule SMILES: C1COCC(COC1)O
Rotational constants A, B, C (GHz): 2.26099, 1.47704, 1.02373
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1209.4176
Zero-point vibrational energy (Hartree): 0.183463
Internal energy at 0 K (Hartree): -461.34034
Internal energy at 298.15 K (Hartree): -461.331442
Enthalpy at 298.15 K (Hartree): -461.330498
Free energy at 298.15 K (Hartree): -461.373822
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1921.8686767551
Atomization energy at 298.15 K (kcal/mol): -1934.948474351
Atomization enthalpy at 298.15 K (kcal/mol): -1946.803374379
Atomization free energy at 298.15 K (kcal/mol): -1779.7410258001