Molecule SMILES: c1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 9.47943, 2.00069, 1.65202
Dipole moment mu (Debye): 2.1234
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 670.21
Zero-point vibrational energy (Hartree): 0.070106
Internal energy at 0 K (Hartree): -318.390876
Internal energy at 298.15 K (Hartree): -318.385536
Enthalpy at 298.15 K (Hartree): -318.384592
Free energy at 298.15 K (Hartree): -318.420044
Heat capacity at 298.15 K (cal/mol K): 19.122
Atomization energy at 0 K (kcal/mol): -1099.010477474
Atomization energy at 298.15 K (kcal/mol): -1104.54761689
Atomization enthalpy at 298.15 K (kcal/mol): -1109.880815881
Atomization free energy at 298.15 K (kcal/mol): -1032.443067736