Molecule SMILES: OC1C2OCC(=N)OC12
Rotational constants A, B, C (GHz): 2.9904, 1.50112, 1.3121
Dipole moment mu (Debye): 2.9635
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 995.402
Zero-point vibrational energy (Hartree): 0.125103
Internal energy at 0 K (Hartree): -474.991051
Internal energy at 298.15 K (Hartree): -474.983526
Enthalpy at 298.15 K (Hartree): -474.982582
Free energy at 298.15 K (Hartree): -475.023391
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1554.7677541381
Atomization energy at 298.15 K (kcal/mol): -1564.265730362
Atomization enthalpy at 298.15 K (kcal/mol): -1573.155650365
Atomization free energy at 298.15 K (kcal/mol): -1445.042785416