Molecule SMILES: NC1=CNC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.14702, 1.46615, 1.00555
Dipole moment mu (Debye): 3.9589
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1093.5455
Zero-point vibrational energy (Hartree): 0.10241
Internal energy at 0 K (Hartree): -470.046818
Internal energy at 298.15 K (Hartree): -470.038914
Enthalpy at 298.15 K (Hartree): -470.03797
Free energy at 298.15 K (Hartree): -470.079442
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1429.229558616
Atomization energy at 298.15 K (kcal/mol): -1436.711975932
Atomization enthalpy at 298.15 K (kcal/mol): -1444.415903925
Atomization free energy at 298.15 K (kcal/mol): -1332.693574056