Molecule SMILES: CNC1=NOC(=N)N1
Rotational constants A, B, C (GHz): 7.02608, 1.3272, 1.12602
Dipole moment mu (Debye): 4.7246
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1009.7952
Zero-point vibrational energy (Hartree): 0.108208
Internal energy at 0 K (Hartree): -412.029642
Internal energy at 298.15 K (Hartree): -412.022067
Enthalpy at 298.15 K (Hartree): -412.021123
Free energy at 298.15 K (Hartree): -412.061515
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1310.028576485
Atomization energy at 298.15 K (kcal/mol): -1317.716816753
Atomization enthalpy at 298.15 K (kcal/mol): -1325.421372255
Atomization free energy at 298.15 K (kcal/mol): -1215.410886938