Molecule SMILES: CN(CCC#N)C=O
Rotational constants A, B, C (GHz): 5.98381, 0.86754, 0.80197
Dipole moment mu (Debye): 1.6894
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1352.5598
Zero-point vibrational energy (Hartree): 0.12981
Internal energy at 0 K (Hartree): -379.95989
Internal energy at 298.15 K (Hartree): -379.950967
Enthalpy at 298.15 K (Hartree): -379.950022
Free energy at 298.15 K (Hartree): -379.994513
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1563.466911405
Atomization energy at 298.15 K (kcal/mol): -1572.087630047
Atomization enthalpy at 298.15 K (kcal/mol): -1580.97755005
Atomization free energy at 298.15 K (kcal/mol): -1457.820123674