Molecule SMILES: OCC1C(O)COC1=N
Rotational constants A, B, C (GHz): 2.38332, 1.51651, 1.06393
Dipole moment mu (Debye): 5.0168
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1135.2983
Zero-point vibrational energy (Hartree): 0.148584
Internal energy at 0 K (Hartree): -476.235137
Internal energy at 298.15 K (Hartree): -476.226608
Enthalpy at 298.15 K (Hartree): -476.225664
Free energy at 298.15 K (Hartree): -476.268372
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1707.5912959981
Atomization energy at 298.15 K (kcal/mol): -1718.236358674
Atomization enthalpy at 298.15 K (kcal/mol): -1728.3122706871
Atomization free energy at 298.15 K (kcal/mol): -1585.056986059