Molecule SMILES: CC1NC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.72066, 1.85107, 1.31029
Dipole moment mu (Debye): 4.9202
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 937.1145
Zero-point vibrational energy (Hartree): 0.105644
Internal energy at 0 K (Hartree): -378.715376
Internal energy at 298.15 K (Hartree): -378.707267
Enthalpy at 298.15 K (Hartree): -378.706322
Free energy at 298.15 K (Hartree): -378.748049
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1410.374795693
Atomization energy at 298.15 K (kcal/mol): -1417.729201173
Atomization enthalpy at 298.15 K (kcal/mol): -1425.433129166
Atomization free energy at 298.15 K (kcal/mol): -1316.875327184