Molecule SMILES: OC1CCOC(=N)OC1
Rotational constants A, B, C (GHz): 2.7827, 1.36754, 1.08857
Dipole moment mu (Debye): 2.7749
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1130.2313
Zero-point vibrational energy (Hartree): 0.148696
Internal energy at 0 K (Hartree): -476.222846
Internal energy at 298.15 K (Hartree): -476.214409
Enthalpy at 298.15 K (Hartree): -476.213465
Free energy at 298.15 K (Hartree): -476.256274
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1699.8785828791
Atomization energy at 298.15 K (kcal/mol): -1710.581376383
Atomization enthalpy at 298.15 K (kcal/mol): -1720.657288396
Atomization free energy at 298.15 K (kcal/mol): -1577.465382177