Molecule SMILES: NC1=CC(=N)C(N)=NO1
Rotational constants A, B, C (GHz): 3.30434, 1.40907, 0.9892
Dipole moment mu (Debye): 3.1266
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1122.5499
Zero-point vibrational energy (Hartree): 0.113899
Internal energy at 0 K (Hartree): -450.12087
Internal energy at 298.15 K (Hartree): -450.112771
Enthalpy at 298.15 K (Hartree): -450.111827
Free energy at 298.15 K (Hartree): -450.153077
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1463.426916589
Atomization energy at 298.15 K (kcal/mol): -1471.675522394
Atomization enthalpy at 298.15 K (kcal/mol): -1479.972446392
Atomization free energy at 298.15 K (kcal/mol): -1359.891696643