Molecule SMILES: NC1=C(N)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.36486, 1.89867, 1.05625
Dipole moment mu (Debye): 4.252
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1529
Electronic spatial extent r2 (Bohr^2): 1057.7262
Zero-point vibrational energy (Hartree): 0.114293
Internal energy at 0 K (Hartree): -450.115221
Internal energy at 298.15 K (Hartree): -450.107247
Enthalpy at 298.15 K (Hartree): -450.106303
Free energy at 298.15 K (Hartree): -450.147391
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1459.882118248
Atomization energy at 298.15 K (kcal/mol): -1468.209162678
Atomization enthalpy at 298.15 K (kcal/mol): -1476.506086676
Atomization free energy at 298.15 K (kcal/mol): -1356.323680469