Molecule SMILES: Cc1c([nH]c(n1)C)C#N
Rotational constants A, B, C (GHz): 2.87736, 1.28735, 0.89937
Dipole moment mu (Debye): 3.9883
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1254.8237
Zero-point vibrational energy (Hartree): 0.124808
Internal energy at 0 K (Hartree): -397.008465
Internal energy at 298.15 K (Hartree): -396.999472
Enthalpy at 298.15 K (Hartree): -396.998528
Free energy at 298.15 K (Hartree): -397.043176
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1678.171791551
Atomization energy at 298.15 K (kcal/mol): -1686.7492120721
Atomization enthalpy at 298.15 K (kcal/mol): -1695.639132075
Atomization free energy at 298.15 K (kcal/mol): -1570.0865038461