Molecule SMILES: Cc1c(c(c[nH]1)N)C#N
Rotational constants A, B, C (GHz): 1.98516, 1.89118, 0.9755
Dipole moment mu (Debye): 5.8289
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1156.4965
Zero-point vibrational energy (Hartree): 0.125613
Internal energy at 0 K (Hartree): -396.992461
Internal energy at 298.15 K (Hartree): -396.983494
Enthalpy at 298.15 K (Hartree): -396.982549
Free energy at 298.15 K (Hartree): -397.026239
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1668.129137515
Atomization energy at 298.15 K (kcal/mol): -1676.7228732701
Atomization enthalpy at 298.15 K (kcal/mol): -1685.612165764
Atomization free energy at 298.15 K (kcal/mol): -1559.458383913