Molecule SMILES: Cc1c([nH]nn1)C#N
Rotational constants A, B, C (GHz): 3.54919, 1.96788, 1.27598
Dipole moment mu (Debye): 0.4
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 869.0668
Zero-point vibrational energy (Hartree): 0.085242
Internal energy at 0 K (Hartree): -373.722401
Internal energy at 298.15 K (Hartree): -373.715364
Enthalpy at 298.15 K (Hartree): -373.71442
Free energy at 298.15 K (Hartree): -373.754503
Heat capacity at 298.15 K (cal/mol K): 24.306
Atomization energy at 0 K (kcal/mol): -1254.250556493
Atomization energy at 298.15 K (kcal/mol): -1260.499918624
Atomization enthalpy at 298.15 K (kcal/mol): -1267.0184821161
Atomization free energy at 298.15 K (kcal/mol): -1173.403551951