Molecule SMILES: C1CC(=O)CN(C1)C=O
Rotational constants A, B, C (GHz): 2.5046, 1.36137, 0.95894
Dipole moment mu (Debye): 5.2059
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1211.306
Zero-point vibrational energy (Hartree): 0.148776
Internal energy at 0 K (Hartree): -439.141685
Internal energy at 298.15 K (Hartree): -439.13342
Enthalpy at 298.15 K (Hartree): -439.132476
Free energy at 298.15 K (Hartree): -439.175327
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1785.625177693
Atomization energy at 298.15 K (kcal/mol): -1796.436530254
Atomization enthalpy at 298.15 K (kcal/mol): -1806.512442267
Atomization free energy at 298.15 K (kcal/mol): -1663.602287589