Molecule SMILES: CC(=O)N(C)CCC=O
Rotational constants A, B, C (GHz): 3.41996, 0.78643, 0.67993
Dipole moment mu (Debye): 4.0046
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1653.6696
Zero-point vibrational energy (Hartree): 0.167831
Internal energy at 0 K (Hartree): -440.324416
Internal energy at 298.15 K (Hartree): -440.313538
Enthalpy at 298.15 K (Hartree): -440.312594
Free energy at 298.15 K (Hartree): -440.362258
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -1899.947904858
Atomization energy at 298.15 K (kcal/mol): -1910.89668189
Atomization enthalpy at 298.15 K (kcal/mol): -1922.158585913
Atomization free energy at 298.15 K (kcal/mol): -1767.189590782