Molecule SMILES: Cc1c(cn[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.05898, 1.23827, 0.96188
Dipole moment mu (Debye): 3.0717
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1190.3025
Zero-point vibrational energy (Hartree): 0.125879
Internal energy at 0 K (Hartree): -396.973913
Internal energy at 298.15 K (Hartree): -396.965395
Enthalpy at 298.15 K (Hartree): -396.96445
Free energy at 298.15 K (Hartree): -397.008104
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1656.490100583
Atomization energy at 298.15 K (kcal/mol): -1665.3655878791
Atomization enthalpy at 298.15 K (kcal/mol): -1674.254880373
Atomization free energy at 298.15 K (kcal/mol): -1548.0785081981