Molecule SMILES: CN1C=NNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.48852, 1.88721, 1.0805
Dipole moment mu (Debye): 4.1596
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1046.8223
Zero-point vibrational energy (Hartree): 0.114374
Internal energy at 0 K (Hartree): -450.14977
Internal energy at 298.15 K (Hartree): -450.141671
Enthalpy at 298.15 K (Hartree): -450.140727
Free energy at 298.15 K (Hartree): -450.182984
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1481.561926689
Atomization energy at 298.15 K (kcal/mol): -1489.810532494
Atomization enthalpy at 298.15 K (kcal/mol): -1498.107456492
Atomization free energy at 298.15 K (kcal/mol): -1378.658608306