Molecule SMILES: CC(O)C1NC(C)C1=O
Rotational constants A, B, C (GHz): 2.63256, 1.21026, 1.12389
Dipole moment mu (Debye): 2.451
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1226.0052
Zero-point vibrational energy (Hartree): 0.168748
Internal energy at 0 K (Hartree): -440.28265
Internal energy at 298.15 K (Hartree): -440.272785
Enthalpy at 298.15 K (Hartree): -440.271841
Free energy at 298.15 K (Hartree): -440.317753
Heat capacity at 298.15 K (cal/mol K): 36.235
Atomization energy at 0 K (kcal/mol): -1873.739363964
Atomization energy at 298.15 K (kcal/mol): -1885.323807613
Atomization enthalpy at 298.15 K (kcal/mol): -1896.585711636
Atomization free energy at 298.15 K (kcal/mol): -1739.262302737