Molecule SMILES: c1[nH]c(c(n1)C=O)C#N
Rotational constants A, B, C (GHz): 2.32565, 1.59607, 0.9465
Dipole moment mu (Debye): 5.5103
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1111.0215
Zero-point vibrational energy (Hartree): 0.079299
Internal energy at 0 K (Hartree): -431.726168
Internal energy at 298.15 K (Hartree): -431.718855
Enthalpy at 298.15 K (Hartree): -431.717911
Free energy at 298.15 K (Hartree): -431.75849
Heat capacity at 298.15 K (cal/mol K): 25.902
Atomization energy at 0 K (kcal/mol): -1365.037270443
Atomization energy at 298.15 K (kcal/mol): -1371.1140675991
Atomization enthalpy at 298.15 K (kcal/mol): -1377.632003582
Atomization free energy at 298.15 K (kcal/mol): -1281.938763609