Molecule SMILES: c1cn(nc1C#N)C=O
Rotational constants A, B, C (GHz): 4.37016, 1.05955, 0.85279
Dipole moment mu (Debye): 6.4052
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1220.2975
Zero-point vibrational energy (Hartree): 0.078859
Internal energy at 0 K (Hartree): -431.710197
Internal energy at 298.15 K (Hartree): -431.703033
Enthalpy at 298.15 K (Hartree): -431.702089
Free energy at 298.15 K (Hartree): -431.742325
Heat capacity at 298.15 K (cal/mol K): 25.554
Atomization energy at 0 K (kcal/mol): -1355.015324204
Atomization energy at 298.15 K (kcal/mol): -1361.185620201
Atomization enthalpy at 298.15 K (kcal/mol): -1367.703556184
Atomization free energy at 298.15 K (kcal/mol): -1271.795080624