Molecule SMILES: c1c(cn[nH]1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.67271, 1.21917, 0.91533
Dipole moment mu (Debye): 5.3919
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1141.1362
Zero-point vibrational energy (Hartree): 0.079699
Internal energy at 0 K (Hartree): -431.70834
Internal energy at 298.15 K (Hartree): -431.701074
Enthalpy at 298.15 K (Hartree): -431.70013
Free energy at 298.15 K (Hartree): -431.74086
Heat capacity at 298.15 K (cal/mol K): 25.639
Atomization energy at 0 K (kcal/mol): -1353.8500399911
Atomization energy at 298.15 K (kcal/mol): -1359.9563300701
Atomization enthalpy at 298.15 K (kcal/mol): -1366.474266053
Atomization free energy at 298.15 K (kcal/mol): -1270.8757799391