Molecule SMILES: CC(CO)CNC=O
Rotational constants A, B, C (GHz): 5.09904, 0.88419, 0.8504
Dipole moment mu (Debye): 3.3209
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1367.3836
Zero-point vibrational energy (Hartree): 0.163995
Internal energy at 0 K (Hartree): -402.222543
Internal energy at 298.15 K (Hartree): -402.212698
Enthalpy at 298.15 K (Hartree): -402.211754
Free energy at 298.15 K (Hartree): -402.258321
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1739.869731449
Atomization energy at 298.15 K (kcal/mol): -1750.577545025
Atomization enthalpy at 298.15 K (kcal/mol): -1761.247080552
Atomization free energy at 298.15 K (kcal/mol): -1614.943357202