Molecule SMILES: CC(C=O)C1=CON=C1
Rotational constants A, B, C (GHz): 3.16159, 1.11691, 0.8962
Dipole moment mu (Debye): 3.2584
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1256.7967
Zero-point vibrational energy (Hartree): 0.123331
Internal energy at 0 K (Hartree): -437.886799
Internal energy at 298.15 K (Hartree): -437.878354
Enthalpy at 298.15 K (Hartree): -437.87741
Free energy at 298.15 K (Hartree): -437.921477
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1626.0245386331
Atomization energy at 298.15 K (kcal/mol): -1634.945834086
Atomization enthalpy at 298.15 K (kcal/mol): -1643.835754089
Atomization free energy at 298.15 K (kcal/mol): -1518.022709625