Molecule SMILES: c1cnn(n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.79128, 1.37504, 1.00906
Dipole moment mu (Debye): 4.659
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.315
LUMO energy (Hartree): -0.1106
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1046.6781
Zero-point vibrational energy (Hartree): 0.0672
Internal energy at 0 K (Hartree): -447.739109
Internal energy at 298.15 K (Hartree): -447.732125
Enthalpy at 298.15 K (Hartree): -447.731181
Free energy at 298.15 K (Hartree): -447.771297
Heat capacity at 298.15 K (cal/mol K): 24.246
Atomization energy at 0 K (kcal/mol): -1224.553693068
Atomization energy at 298.15 K (kcal/mol): -1229.947760432
Atomization enthalpy at 298.15 K (kcal/mol): -1235.87270041
Atomization free energy at 298.15 K (kcal/mol): -1147.7484739951