Molecule SMILES: OCC1(CN1)C1COC1
Rotational constants A, B, C (GHz): 3.39595, 1.08256, 0.93624
Dipole moment mu (Debye): 4.029
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1284.6988
Zero-point vibrational energy (Hartree): 0.171075
Internal energy at 0 K (Hartree): -440.223009
Internal energy at 298.15 K (Hartree): -440.213836
Enthalpy at 298.15 K (Hartree): -440.212892
Free energy at 298.15 K (Hartree): -440.25749
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1836.314099695
Atomization energy at 298.15 K (kcal/mol): -1848.332779572
Atomization enthalpy at 298.15 K (kcal/mol): -1859.594683595
Atomization free energy at 298.15 K (kcal/mol): -1701.44672787