Molecule SMILES: CNC1=NON=CC1=N
Rotational constants A, B, C (GHz): 2.74039, 1.55284, 0.99735
Dipole moment mu (Debye): 2.9232
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1125.1385
Zero-point vibrational energy (Hartree): 0.112587
Internal energy at 0 K (Hartree): -450.060752
Internal energy at 298.15 K (Hartree): -450.05241
Enthalpy at 298.15 K (Hartree): -450.051466
Free energy at 298.15 K (Hartree): -450.094477
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1425.702330527
Atomization energy at 298.15 K (kcal/mol): -1433.798451645
Atomization enthalpy at 298.15 K (kcal/mol): -1442.095375643
Atomization free energy at 298.15 K (kcal/mol): -1323.119669243