Molecule SMILES: NC12C3CN(C13)C2C#N
Rotational constants A, B, C (GHz): 2.62212, 1.74339, 1.30968
Dipole moment mu (Debye): 5.4609
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 977.0339
Zero-point vibrational energy (Hartree): 0.125385
Internal energy at 0 K (Hartree): -396.850974
Internal energy at 298.15 K (Hartree): -396.843276
Enthalpy at 298.15 K (Hartree): -396.842332
Free energy at 298.15 K (Hartree): -396.883244
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1579.344771632
Atomization energy at 298.15 K (kcal/mol): -1588.734816308
Atomization enthalpy at 298.15 K (kcal/mol): -1597.624736311
Atomization free energy at 298.15 K (kcal/mol): -1469.727734458