Molecule SMILES: CN(C=N)C(=O)COC
Rotational constants A, B, C (GHz): 4.34773, 0.801, 0.68515
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1628.9172
Zero-point vibrational energy (Hartree): 0.157164
Internal energy at 0 K (Hartree): -456.356408
Internal energy at 298.15 K (Hartree): -456.345924
Enthalpy at 298.15 K (Hartree): -456.34498
Free energy at 298.15 K (Hartree): -456.393419
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1771.419001442
Atomization energy at 298.15 K (kcal/mol): -1781.725836767
Atomization enthalpy at 298.15 K (kcal/mol): -1792.394744785
Atomization free energy at 298.15 K (kcal/mol): -1644.5166013541