Molecule SMILES: c1c(n[nH]c1C#N)C=O
Rotational constants A, B, C (GHz): 7.38074, 0.87014, 0.77838
Dipole moment mu (Debye): 0.9757
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1316.9324
Zero-point vibrational energy (Hartree): 0.079198
Internal energy at 0 K (Hartree): -431.706184
Internal energy at 298.15 K (Hartree): -431.698839
Enthalpy at 298.15 K (Hartree): -431.697895
Free energy at 298.15 K (Hartree): -431.738541
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1352.497130587
Atomization energy at 298.15 K (kcal/mol): -1358.553847455
Atomization enthalpy at 298.15 K (kcal/mol): -1365.071783438
Atomization free energy at 298.15 K (kcal/mol): -1269.420586568