Molecule SMILES: Cc1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 3.41855, 1.97668, 1.26228
Dipole moment mu (Debye): 2.2136
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 890.9377
Zero-point vibrational energy (Hartree): 0.097532
Internal energy at 0 K (Hartree): -357.686446
Internal energy at 298.15 K (Hartree): -357.67923
Enthalpy at 298.15 K (Hartree): -357.678285
Free energy at 298.15 K (Hartree): -357.718776
Heat capacity at 298.15 K (cal/mol K): 25.25
Atomization energy at 0 K (kcal/mol): -1380.292641742
Atomization energy at 298.15 K (kcal/mol): -1387.318860015
Atomization enthalpy at 298.15 K (kcal/mol): -1394.429792003
Atomization free energy at 298.15 K (kcal/mol): -1293.211335285