Molecule SMILES: CC(C#N)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.28917, 1.0886, 0.98308
Dipole moment mu (Debye): 5.2764
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1223.4263
Zero-point vibrational energy (Hartree): 0.126285
Internal energy at 0 K (Hartree): -396.966184
Internal energy at 298.15 K (Hartree): -396.957902
Enthalpy at 298.15 K (Hartree): -396.956958
Free energy at 298.15 K (Hartree): -397.000334
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1651.640083522
Atomization energy at 298.15 K (kcal/mol): -1660.663662942
Atomization enthalpy at 298.15 K (kcal/mol): -1669.553582945
Atomization free energy at 298.15 K (kcal/mol): -1543.2027632681