Molecule SMILES: C1C=CCNC1=O
Rotational constants A, B, C (GHz): 4.94479, 2.62705, 1.75218
Dipole moment mu (Debye): 3.6605
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 688.8863
Zero-point vibrational energy (Hartree): 0.115751
Internal energy at 0 K (Hartree): -324.624318
Internal energy at 298.15 K (Hartree): -324.618091
Enthalpy at 298.15 K (Hartree): -324.617147
Free energy at 298.15 K (Hartree): -324.65477
Heat capacity at 298.15 K (cal/mol K): 22.853
Atomization energy at 0 K (kcal/mol): -1405.6873034631
Atomization energy at 298.15 K (kcal/mol): -1414.222680881
Atomization enthalpy at 298.15 K (kcal/mol): -1421.927863892
Atomization free energy at 298.15 K (kcal/mol): -1313.543881903