Molecule SMILES: c1c2c(on1)N=C(C2)N
Rotational constants A, B, C (GHz): 5.17607, 1.28741, 1.03782
Dipole moment mu (Debye): 6.9833
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1063.2728
Zero-point vibrational energy (Hartree): 0.1035
Internal energy at 0 K (Hartree): -432.871752
Internal energy at 298.15 K (Hartree): -432.864808
Enthalpy at 298.15 K (Hartree): -432.863864
Free energy at 298.15 K (Hartree): -432.902925
Heat capacity at 298.15 K (cal/mol K): 26.805
Atomization energy at 0 K (kcal/mol): -1456.049920785
Atomization energy at 298.15 K (kcal/mol): -1464.13537425
Atomization enthalpy at 298.15 K (kcal/mol): -1471.839302243
Atomization free energy at 298.15 K (kcal/mol): -1358.859444338