Molecule SMILES: c1cn[nH]c1C(=O)C#N
Rotational constants A, B, C (GHz): 3.54569, 1.29514, 0.94863
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.1097
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1110.3816
Zero-point vibrational energy (Hartree): 0.079469
Internal energy at 0 K (Hartree): -431.705327
Internal energy at 298.15 K (Hartree): -431.69805
Enthalpy at 298.15 K (Hartree): -431.697106
Free energy at 298.15 K (Hartree): -431.737776
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1351.9593553741
Atomization energy at 298.15 K (kcal/mol): -1358.0587428541
Atomization enthalpy at 298.15 K (kcal/mol): -1364.576678837
Atomization free energy at 298.15 K (kcal/mol): -1268.940542183