Molecule SMILES: NC1=NNC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.2919, 1.39145, 0.97937
Dipole moment mu (Debye): 3.5796
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1123.0132
Zero-point vibrational energy (Hartree): 0.114445
Internal energy at 0 K (Hartree): -450.142746
Internal energy at 298.15 K (Hartree): -450.134624
Enthalpy at 298.15 K (Hartree): -450.133679
Free energy at 298.15 K (Hartree): -450.174917
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1477.154303473
Atomization energy at 298.15 K (kcal/mol): -1485.388476571
Atomization enthalpy at 298.15 K (kcal/mol): -1493.68477306
Atomization free energy at 298.15 K (kcal/mol): -1373.596493203