Molecule SMILES: c1nc(nnn1)C#N
Rotational constants A, B, C (GHz): 6.50189, 1.66798, 1.32744
Dipole moment mu (Debye): 3.0601
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.1329
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 799.6545
Zero-point vibrational energy (Hartree): 0.049541
Internal energy at 0 K (Hartree): -388.530284
Internal energy at 298.15 K (Hartree): -388.524364
Enthalpy at 298.15 K (Hartree): -388.52342
Free energy at 298.15 K (Hartree): -388.560637
Heat capacity at 298.15 K (cal/mol K): 20.332
Atomization energy at 0 K (kcal/mol): -985.43385851
Atomization energy at 298.15 K (kcal/mol): -989.717862453
Atomization enthalpy at 298.15 K (kcal/mol): -994.45743793
Atomization free energy at 298.15 K (kcal/mol): -923.237676466