Molecule SMILES: C(CN(C=N)C=O)C=O
Rotational constants A, B, C (GHz): 2.83253, 0.84442, 0.68292
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1575.334
Zero-point vibrational energy (Hartree): 0.134175
Internal energy at 0 K (Hartree): -455.174953
Internal energy at 298.15 K (Hartree): -455.165197
Enthalpy at 298.15 K (Hartree): -455.164253
Free energy at 298.15 K (Hartree): -455.211576
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1657.896975761
Atomization energy at 298.15 K (kcal/mol): -1666.88353215
Atomization enthalpy at 298.15 K (kcal/mol): -1676.366448158
Atomization free energy at 298.15 K (kcal/mol): -1544.122063953