Molecule SMILES: OC1C(=O)NC=C1C#N
Rotational constants A, B, C (GHz): 3.5098, 1.25794, 0.95689
Dipole moment mu (Debye): 4.7808
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1120.3782
Zero-point vibrational energy (Hartree): 0.089823
Internal energy at 0 K (Hartree): -452.794832
Internal energy at 298.15 K (Hartree): -452.786896
Enthalpy at 298.15 K (Hartree): -452.785951
Free energy at 298.15 K (Hartree): -452.827674
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1420.052867
Atomization energy at 298.15 K (kcal/mol): -1426.627278793
Atomization enthalpy at 298.15 K (kcal/mol): -1433.737583272
Atomization free energy at 298.15 K (kcal/mol): -1330.6472672071