Molecule SMILES: N=C1NC=NNC1=O
Rotational constants A, B, C (GHz): 3.34926, 2.4717, 1.42217
Dipole moment mu (Debye): 5.3512
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 785.6041
Zero-point vibrational energy (Hartree): 0.086834
Internal energy at 0 K (Hartree): -410.863811
Internal energy at 298.15 K (Hartree): -410.857463
Enthalpy at 298.15 K (Hartree): -410.856519
Free energy at 298.15 K (Hartree): -410.894448
Heat capacity at 298.15 K (cal/mol K): 23.781
Atomization energy at 0 K (kcal/mol): -1206.31075142
Atomization energy at 298.15 K (kcal/mol): -1212.991839743
Atomization enthalpy at 298.15 K (kcal/mol): -1219.510403235
Atomization free energy at 298.15 K (kcal/mol): -1124.288422521