Molecule SMILES: CN(CCC#N)CC=O
Rotational constants A, B, C (GHz): 5.33876, 0.58265, 0.55141
Dipole moment mu (Debye): 2.1164
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1917.3231
Zero-point vibrational energy (Hartree): 0.156581
Internal energy at 0 K (Hartree): -419.211057
Internal energy at 298.15 K (Hartree): -419.200691
Enthalpy at 298.15 K (Hartree): -419.199747
Free energy at 298.15 K (Hartree): -419.248036
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1816.885793546
Atomization energy at 298.15 K (kcal/mol): -1827.267302442
Atomization enthalpy at 298.15 K (kcal/mol): -1837.93621046
Atomization free energy at 298.15 K (kcal/mol): -1690.219336842