Molecule SMILES: OCC12OCC1OC2=N
Rotational constants A, B, C (GHz): 2.42327, 1.74917, 1.24401
Dipole moment mu (Debye): 3.7287
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1010.2629
Zero-point vibrational energy (Hartree): 0.124221
Internal energy at 0 K (Hartree): -474.981117
Internal energy at 298.15 K (Hartree): -474.973276
Enthalpy at 298.15 K (Hartree): -474.972332
Free energy at 298.15 K (Hartree): -475.01362
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1548.5340797321
Atomization energy at 298.15 K (kcal/mol): -1557.833763112
Atomization enthalpy at 298.15 K (kcal/mol): -1566.723683115
Atomization free energy at 298.15 K (kcal/mol): -1438.911394977