Molecule SMILES: C(C=O)NC(=N)C=O
Rotational constants A, B, C (GHz): 6.35056, 0.97243, 0.88647
Dipole moment mu (Debye): 4.638
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1214.2123
Zero-point vibrational energy (Hartree): 0.104689
Internal energy at 0 K (Hartree): -415.869328
Internal energy at 298.15 K (Hartree): -415.860662
Enthalpy at 298.15 K (Hartree): -415.859718
Free energy at 298.15 K (Hartree): -415.903652
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1370.305208498
Atomization energy at 298.15 K (kcal/mol): -1377.309463956
Atomization enthalpy at 298.15 K (kcal/mol): -1385.014019458
Atomization free energy at 298.15 K (kcal/mol): -1277.585733676