Molecule SMILES: NC1=CC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.02842, 1.8672, 0.97339
Dipole moment mu (Debye): 4.3964
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1129.328
Zero-point vibrational energy (Hartree): 0.115716
Internal energy at 0 K (Hartree): -450.204759
Internal energy at 298.15 K (Hartree): -450.196896
Enthalpy at 298.15 K (Hartree): -450.195952
Free energy at 298.15 K (Hartree): -450.237016
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1516.06801909
Atomization energy at 298.15 K (kcal/mol): -1524.464717019
Atomization enthalpy at 298.15 K (kcal/mol): -1532.761641017
Atomization free energy at 298.15 K (kcal/mol): -1412.564174594