Molecule SMILES: NC12C3OC1C(=N)OC23
Rotational constants A, B, C (GHz): 3.02325, 1.59556, 1.51523
Dipole moment mu (Debye): 3.3602
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 922.107
Zero-point vibrational energy (Hartree): 0.114346
Internal energy at 0 K (Hartree): -453.892003
Internal energy at 298.15 K (Hartree): -453.885198
Enthalpy at 298.15 K (Hartree): -453.884254
Free energy at 298.15 K (Hartree): -453.922996
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1480.685924125
Atomization energy at 298.15 K (kcal/mol): -1489.747154085
Atomization enthalpy at 298.15 K (kcal/mol): -1498.044078083
Atomization free energy at 298.15 K (kcal/mol): -1376.749098419