Molecule SMILES: OCC1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.30308, 0.97766, 0.82778
Dipole moment mu (Debye): 6.0914
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1349.0892
Zero-point vibrational energy (Hartree): 0.148335
Internal energy at 0 K (Hartree): -476.225465
Internal energy at 298.15 K (Hartree): -476.216671
Enthalpy at 298.15 K (Hartree): -476.215726
Free energy at 298.15 K (Hartree): -476.259679
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1701.5220289501
Atomization energy at 298.15 K (kcal/mol): -1712.000801741
Atomization enthalpy at 298.15 K (kcal/mol): -1722.076086245
Atomization free energy at 298.15 K (kcal/mol): -1579.6020503221