Molecule SMILES: Cn1nc(nn1)N=CN
Rotational constants A, B, C (GHz): 7.35383, 0.84548, 0.76203
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1438.2656
Zero-point vibrational energy (Hartree): 0.113688
Internal energy at 0 K (Hartree): -446.305995
Internal energy at 298.15 K (Hartree): -446.297211
Enthalpy at 298.15 K (Hartree): -446.296267
Free energy at 298.15 K (Hartree): -446.340458
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1418.719410375
Atomization energy at 298.15 K (kcal/mol): -1426.537545006
Atomization enthalpy at 298.15 K (kcal/mol): -1434.834469004
Atomization free energy at 298.15 K (kcal/mol): -1316.239660567