Molecule SMILES: CNC1=NOC(=N)N1C
Rotational constants A, B, C (GHz): 3.33179, 1.29882, 0.94671
Dipole moment mu (Debye): 4.7819
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1214.543
Zero-point vibrational energy (Hartree): 0.136225
Internal energy at 0 K (Hartree): -451.318338
Internal energy at 298.15 K (Hartree): -451.309167
Enthalpy at 298.15 K (Hartree): -451.308223
Free energy at 298.15 K (Hartree): -451.352529
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1586.997243887
Atomization energy at 298.15 K (kcal/mol): -1596.350265532
Atomization enthalpy at 298.15 K (kcal/mol): -1605.83318154
Atomization free energy at 298.15 K (kcal/mol): -1471.336040025