Molecule SMILES: NC1=CN=C(N1)OC=N
Rotational constants A, B, C (GHz): 6.78512, 0.85189, 0.75909
Dipole moment mu (Debye): 3.2852
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1421.6279
Zero-point vibrational energy (Hartree): 0.114091
Internal energy at 0 K (Hartree): -450.153097
Internal energy at 298.15 K (Hartree): -450.144565
Enthalpy at 298.15 K (Hartree): -450.143621
Free energy at 298.15 K (Hartree): -450.187179
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1483.649649132
Atomization energy at 298.15 K (kcal/mol): -1491.62654354
Atomization enthalpy at 298.15 K (kcal/mol): -1499.923467538
Atomization free energy at 298.15 K (kcal/mol): -1381.291008561