Molecule SMILES: NC(=[NH2+])C1=C(O)N=N[N-]1
Rotational constants A, B, C (GHz): 2.78179, 1.59252, 1.0143
Dipole moment mu (Debye): 8.8417
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1073.5472
Zero-point vibrational energy (Hartree): 0.102673
Internal energy at 0 K (Hartree): -466.193449
Internal energy at 298.15 K (Hartree): -466.185324
Enthalpy at 298.15 K (Hartree): -466.18438
Free energy at 298.15 K (Hartree): -466.225933
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1360.366720956
Atomization energy at 298.15 K (kcal/mol): -1367.709831274
Atomization enthalpy at 298.15 K (kcal/mol): -1375.413759267
Atomization free energy at 298.15 K (kcal/mol): -1263.38269497