Molecule SMILES: CNC1=C(N)ON=N1
Rotational constants A, B, C (GHz): 2.50091, 1.98338, 1.17774
Dipole moment mu (Debye): 4.826
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 977.2387
Zero-point vibrational energy (Hartree): 0.105748
Internal energy at 0 K (Hartree): -412.031717
Internal energy at 298.15 K (Hartree): -412.022866
Enthalpy at 298.15 K (Hartree): -412.021922
Free energy at 298.15 K (Hartree): -412.065593
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1311.33065766
Atomization energy at 298.15 K (kcal/mol): -1318.218196444
Atomization enthalpy at 298.15 K (kcal/mol): -1325.922751946
Atomization free energy at 298.15 K (kcal/mol): -1217.96986864