Molecule SMILES: CN(CC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 4.17561, 0.79913, 0.77653
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1443.7707
Zero-point vibrational energy (Hartree): 0.110221
Internal energy at 0 K (Hartree): -453.978617
Internal energy at 298.15 K (Hartree): -453.969057
Enthalpy at 298.15 K (Hartree): -453.968113
Free energy at 298.15 K (Hartree): -454.014444
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1535.036988651
Atomization energy at 298.15 K (kcal/mol): -1542.369431316
Atomization enthalpy at 298.15 K (kcal/mol): -1550.666355314
Atomization free energy at 298.15 K (kcal/mol): -1434.133541451