Molecule SMILES: CCN(C=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.10066, 1.21485, 1.07317
Dipole moment mu (Debye): 6.1721
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1269.9506
Zero-point vibrational energy (Hartree): 0.157669
Internal energy at 0 K (Hartree): -419.244908
Internal energy at 298.15 K (Hartree): -419.234712
Enthalpy at 298.15 K (Hartree): -419.233767
Free energy at 298.15 K (Hartree): -419.280707
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -1838.1276007051
Atomization energy at 298.15 K (kcal/mol): -1848.615786131
Atomization enthalpy at 298.15 K (kcal/mol): -1859.28406664
Atomization free energy at 298.15 K (kcal/mol): -1710.720683381