Molecule SMILES: c1c([nH]c(n1)CO)C#N
Rotational constants A, B, C (GHz): 3.83255, 1.04028, 0.82292
Dipole moment mu (Debye): 5.4791
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1293.6869
Zero-point vibrational energy (Hartree): 0.102633
Internal energy at 0 K (Hartree): -432.917975
Internal energy at 298.15 K (Hartree): -432.909784
Enthalpy at 298.15 K (Hartree): -432.90884
Free energy at 298.15 K (Hartree): -432.951873
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1485.0552692921
Atomization energy at 298.15 K (kcal/mol): -1492.3582190341
Atomization enthalpy at 298.15 K (kcal/mol): -1500.062147027
Atomization free energy at 298.15 K (kcal/mol): -1389.57475487