Molecule SMILES: CCC(=O)CN(C)C=O
Rotational constants A, B, C (GHz): 4.0981, 0.7347, 0.72747
Dipole moment mu (Debye): 5.2831
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1658.8382
Zero-point vibrational energy (Hartree): 0.16791
Internal energy at 0 K (Hartree): -440.331471
Internal energy at 298.15 K (Hartree): -440.320726
Enthalpy at 298.15 K (Hartree): -440.319782
Free energy at 298.15 K (Hartree): -440.369032
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1904.3749808531
Atomization energy at 298.15 K (kcal/mol): -1915.407216582
Atomization enthalpy at 298.15 K (kcal/mol): -1926.669120605
Atomization free energy at 298.15 K (kcal/mol): -1771.440336748