Molecule SMILES: c1c(nnnn1)N=CN
Rotational constants A, B, C (GHz): 5.76862, 0.9809, 0.84084
Dipole moment mu (Debye): 8.1134
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1262.0567
Zero-point vibrational energy (Hartree): 0.089519
Internal energy at 0 K (Hartree): -445.065904
Internal energy at 298.15 K (Hartree): -445.058116
Enthalpy at 298.15 K (Hartree): -445.057172
Free energy at 298.15 K (Hartree): -445.098855
Heat capacity at 298.15 K (cal/mol K): 27.458
Atomization energy at 0 K (kcal/mol): -1268.40276697
Atomization energy at 298.15 K (kcal/mol): -1275.068795077
Atomization enthalpy at 298.15 K (kcal/mol): -1282.179727065
Atomization free energy at 298.15 K (kcal/mol): -1178.345185326