Molecule SMILES: c1nnn(n1)CC#N
Rotational constants A, B, C (GHz): 6.13951, 1.37547, 1.28421
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 56.2
HOMO energy (Hartree): -0.31
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 892.5718
Zero-point vibrational energy (Hartree): 0.074165
Internal energy at 0 K (Hartree): -389.745661
Internal energy at 298.15 K (Hartree): -389.73924
Enthalpy at 298.15 K (Hartree): -389.738295
Free energy at 298.15 K (Hartree): -389.777451
Heat capacity at 298.15 K (cal/mol K): 21.648
Atomization energy at 0 K (kcal/mol): -1120.242244489
Atomization energy at 298.15 K (kcal/mol): -1125.988971911
Atomization enthalpy at 298.15 K (kcal/mol): -1131.913911889
Atomization free energy at 298.15 K (kcal/mol): -1045.576831106