Molecule SMILES: Cc1c(c(no1)C#N)N
Rotational constants A, B, C (GHz): 3.41583, 1.29183, 0.94411
Dipole moment mu (Debye): 5.6117
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1161.826
Zero-point vibrational energy (Hartree): 0.100788
Internal energy at 0 K (Hartree): -432.874829
Internal energy at 298.15 K (Hartree): -432.86621
Enthalpy at 298.15 K (Hartree): -432.865266
Free energy at 298.15 K (Hartree): -432.90851
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1457.980765978
Atomization energy at 298.15 K (kcal/mol): -1465.0151418681
Atomization enthalpy at 298.15 K (kcal/mol): -1472.719069861
Atomization free energy at 298.15 K (kcal/mol): -1362.364082103