Molecule SMILES: CCN(CCC#N)C=O
Rotational constants A, B, C (GHz): 2.31471, 0.92335, 0.71175
Dipole moment mu (Debye): 5.7719
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1581.4835
Zero-point vibrational energy (Hartree): 0.158408
Internal energy at 0 K (Hartree): -419.251435
Internal energy at 298.15 K (Hartree): -419.241313
Enthalpy at 298.15 K (Hartree): -419.240369
Free energy at 298.15 K (Hartree): -419.287897
Heat capacity at 298.15 K (cal/mol K): 34.849
Atomization energy at 0 K (kcal/mol): -1842.2233519481
Atomization energy at 298.15 K (kcal/mol): -1852.75797304
Atomization enthalpy at 298.15 K (kcal/mol): -1863.426881058
Atomization free energy at 298.15 K (kcal/mol): -1715.232473091