Molecule SMILES: Cc1c(cc([nH]1)C#N)N
Rotational constants A, B, C (GHz): 3.64705, 1.08563, 0.8424
Dipole moment mu (Debye): 5.1962
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1307.2548
Zero-point vibrational energy (Hartree): 0.125532
Internal energy at 0 K (Hartree): -396.987976
Internal energy at 298.15 K (Hartree): -396.978988
Enthalpy at 298.15 K (Hartree): -396.978044
Free energy at 298.15 K (Hartree): -397.021774
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1665.31475965
Atomization energy at 298.15 K (kcal/mol): -1673.8953177161
Atomization enthalpy at 298.15 K (kcal/mol): -1682.785237719
Atomization free energy at 298.15 K (kcal/mol): -1556.656556228