Molecule SMILES: c1c(cn(n1)C=O)C#N
Rotational constants A, B, C (GHz): 7.07241, 0.90067, 0.79893
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1286.6882
Zero-point vibrational energy (Hartree): 0.079069
Internal energy at 0 K (Hartree): -431.713294
Internal energy at 298.15 K (Hartree): -431.706107
Enthalpy at 298.15 K (Hartree): -431.705163
Free energy at 298.15 K (Hartree): -431.745443
Heat capacity at 298.15 K (cal/mol K): 25.476
Atomization energy at 0 K (kcal/mol): -1356.9587195771
Atomization energy at 298.15 K (kcal/mol): -1363.114582867
Atomization enthalpy at 298.15 K (kcal/mol): -1369.63251885
Atomization free energy at 298.15 K (kcal/mol): -1273.7516536861