Molecule SMILES: CCN1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.73978, 1.51304, 1.02199
Dipole moment mu (Debye): 3.0025
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1222.3156
Zero-point vibrational energy (Hartree): 0.133859
Internal energy at 0 K (Hartree): -417.992874
Internal energy at 298.15 K (Hartree): -417.983525
Enthalpy at 298.15 K (Hartree): -417.982581
Free energy at 298.15 K (Hartree): -418.027636
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1680.316617313
Atomization energy at 298.15 K (kcal/mol): -1689.559197374
Atomization enthalpy at 298.15 K (kcal/mol): -1699.042113382
Atomization free energy at 298.15 K (kcal/mol): -1565.629934928