Molecule SMILES: CC(=O)CN(C)C=O
Rotational constants A, B, C (GHz): 4.40772, 1.10139, 1.06971
Dipole moment mu (Debye): 5.2768
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1166.1797
Zero-point vibrational energy (Hartree): 0.139276
Internal energy at 0 K (Hartree): -401.042325
Internal energy at 298.15 K (Hartree): -401.03286
Enthalpy at 298.15 K (Hartree): -401.031916
Free energy at 298.15 K (Hartree): -401.07785
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1627.123934401
Atomization energy at 298.15 K (kcal/mol): -1636.2930959091
Atomization enthalpy at 298.15 K (kcal/mol): -1645.776639426
Atomization free energy at 298.15 K (kcal/mol): -1515.409762149