Molecule SMILES: NC1=C(N)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.42962, 1.90465, 1.07158
Dipole moment mu (Debye): 1.698
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1045.629
Zero-point vibrational energy (Hartree): 0.115276
Internal energy at 0 K (Hartree): -450.16761
Internal energy at 298.15 K (Hartree): -450.159756
Enthalpy at 298.15 K (Hartree): -450.158812
Free energy at 298.15 K (Hartree): -450.19965
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1492.756687249
Atomization energy at 298.15 K (kcal/mol): -1501.159032759
Atomization enthalpy at 298.15 K (kcal/mol): -1509.455956757
Atomization free energy at 298.15 K (kcal/mol): -1389.1166733