Molecule SMILES: NC1=C(N)C(=O)ON=N1
Rotational constants A, B, C (GHz): 2.44046, 1.91561, 1.07637
Dipole moment mu (Debye): 5.6883
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1465
Electronic spatial extent r2 (Bohr^2): 1010.3765
Zero-point vibrational energy (Hartree): 0.089275
Internal energy at 0 K (Hartree): -486.05387
Internal energy at 298.15 K (Hartree): -486.046039
Enthalpy at 298.15 K (Hartree): -486.045094
Free energy at 298.15 K (Hartree): -486.085973
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1285.05058074
Atomization energy at 298.15 K (kcal/mol): -1291.68962596
Atomization enthalpy at 298.15 K (kcal/mol): -1298.799930439
Atomization free energy at 298.15 K (kcal/mol): -1194.565037958