Molecule SMILES: c1cn(cn1)CC#N
Rotational constants A, B, C (GHz): 5.85291, 1.31397, 1.21649
Dipole moment mu (Debye): 3.3754
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 953.9763
Zero-point vibrational energy (Hartree): 0.097818
Internal energy at 0 K (Hartree): -357.680373
Internal energy at 298.15 K (Hartree): -357.673588
Enthalpy at 298.15 K (Hartree): -357.672644
Free energy at 298.15 K (Hartree): -357.712649
Heat capacity at 298.15 K (cal/mol K): 23.892
Atomization energy at 0 K (kcal/mol): -1376.481779585
Atomization energy at 298.15 K (kcal/mol): -1383.778454237
Atomization enthalpy at 298.15 K (kcal/mol): -1390.890013734
Atomization free energy at 298.15 K (kcal/mol): -1289.366587642