Molecule SMILES: OCC1CN1C1COC1
Rotational constants A, B, C (GHz): 3.07846, 1.03592, 0.93829
Dipole moment mu (Debye): 3.634
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1323.6041
Zero-point vibrational energy (Hartree): 0.170398
Internal energy at 0 K (Hartree): -440.212224
Internal energy at 298.15 K (Hartree): -440.202979
Enthalpy at 298.15 K (Hartree): -440.202035
Free energy at 298.15 K (Hartree): -440.247247
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -1829.54641513
Atomization energy at 298.15 K (kcal/mol): -1841.519914359
Atomization enthalpy at 298.15 K (kcal/mol): -1852.781818382
Atomization free energy at 298.15 K (kcal/mol): -1695.0191531831