Molecule SMILES: C(=O)c1c(non1)C#N
Rotational constants A, B, C (GHz): 2.31933, 1.61169, 0.95091
Dipole moment mu (Debye): 0.1406
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.1213
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1079.2258
Zero-point vibrational energy (Hartree): 0.053361
Internal energy at 0 K (Hartree): -467.563485
Internal energy at 298.15 K (Hartree): -467.556318
Enthalpy at 298.15 K (Hartree): -467.555374
Free energy at 298.15 K (Hartree): -467.595943
Heat capacity at 298.15 K (cal/mol K): 24.396
Atomization energy at 0 K (kcal/mol): -1126.618990947
Atomization energy at 298.15 K (kcal/mol): -1131.00967142
Atomization enthalpy at 298.15 K (kcal/mol): -1136.341615393
Atomization free energy at 298.15 K (kcal/mol): -1056.720763437