Molecule SMILES: c1conc(c1=O)C#N
Rotational constants A, B, C (GHz): 3.08002, 1.56513, 1.03778
Dipole moment mu (Debye): 5.9834
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1018.1255
Zero-point vibrational energy (Hartree): 0.066113
Internal energy at 0 K (Hartree): -451.536713
Internal energy at 298.15 K (Hartree): -451.529765
Enthalpy at 298.15 K (Hartree): -451.528821
Free energy at 298.15 K (Hartree): -451.568493
Heat capacity at 298.15 K (cal/mol K): 25.14
Atomization energy at 0 K (kcal/mol): -1258.4234913431
Atomization energy at 298.15 K (kcal/mol): -1263.84077654
Atomization enthalpy at 298.15 K (kcal/mol): -1269.765716518
Atomization free energy at 298.15 K (kcal/mol): -1181.7224387641