Molecule SMILES: c1c(cn[nH]1)CC#N
Rotational constants A, B, C (GHz): 6.32968, 1.30463, 1.0889
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 992.0596
Zero-point vibrational energy (Hartree): 0.098189
Internal energy at 0 K (Hartree): -357.677693
Internal energy at 298.15 K (Hartree): -357.670853
Enthalpy at 298.15 K (Hartree): -357.669909
Free energy at 298.15 K (Hartree): -357.709972
Heat capacity at 298.15 K (cal/mol K): 24.24
Atomization energy at 0 K (kcal/mol): -1374.800055465
Atomization energy at 298.15 K (kcal/mol): -1382.0622171221
Atomization enthalpy at 298.15 K (kcal/mol): -1389.173776619
Atomization free energy at 298.15 K (kcal/mol): -1287.686746049