Molecule SMILES: c1cn(nn1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.76658, 1.35099, 0.99434
Dipole moment mu (Debye): 4.4486
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.3022
LUMO energy (Hartree): -0.1174
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1056.4974
Zero-point vibrational energy (Hartree): 0.066597
Internal energy at 0 K (Hartree): -447.734655
Internal energy at 298.15 K (Hartree): -447.727592
Enthalpy at 298.15 K (Hartree): -447.726647
Free energy at 298.15 K (Hartree): -447.766897
Heat capacity at 298.15 K (cal/mol K): 24.59
Atomization energy at 0 K (kcal/mol): -1221.758767982
Atomization energy at 298.15 K (kcal/mol): -1227.1032621351
Atomization enthalpy at 298.15 K (kcal/mol): -1233.027574604
Atomization free energy at 298.15 K (kcal/mol): -1144.987434395