Molecule SMILES: c1cnc(c(n1)C#N)N
Rotational constants A, B, C (GHz): 3.11452, 1.59133, 1.05336
Dipole moment mu (Debye): 3.8719
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1033.9538
Zero-point vibrational energy (Hartree): 0.091667
Internal energy at 0 K (Hartree): -411.85872
Internal energy at 298.15 K (Hartree): -411.851282
Enthalpy at 298.15 K (Hartree): -411.850338
Free energy at 298.15 K (Hartree): -411.890695
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1435.943904916
Atomization energy at 298.15 K (kcal/mol): -1442.830816191
Atomization enthalpy at 298.15 K (kcal/mol): -1449.941748179
Atomization free energy at 298.15 K (kcal/mol): -1345.890088326