Molecule SMILES: NC1=CON=C(N)C1=N
Rotational constants A, B, C (GHz): 2.44593, 1.83041, 1.05147
Dipole moment mu (Debye): 0.5339
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1063.0781
Zero-point vibrational energy (Hartree): 0.114714
Internal energy at 0 K (Hartree): -450.103903
Internal energy at 298.15 K (Hartree): -450.096115
Enthalpy at 298.15 K (Hartree): -450.095171
Free energy at 298.15 K (Hartree): -450.135798
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1452.779971386
Atomization energy at 298.15 K (kcal/mol): -1461.22373249
Atomization enthalpy at 298.15 K (kcal/mol): -1469.520656488
Atomization free energy at 298.15 K (kcal/mol): -1349.048968632