Molecule SMILES: CC(=O)CCN(C)C=O
Rotational constants A, B, C (GHz): 4.0067, 0.64969, 0.6305
Dipole moment mu (Debye): 3.9537
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1819.7992
Zero-point vibrational energy (Hartree): 0.167741
Internal energy at 0 K (Hartree): -440.333177
Internal energy at 298.15 K (Hartree): -440.322303
Enthalpy at 298.15 K (Hartree): -440.321359
Free energy at 298.15 K (Hartree): -440.371428
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -1905.445511207
Atomization energy at 298.15 K (kcal/mol): -1916.396798275
Atomization enthalpy at 298.15 K (kcal/mol): -1927.658702298
Atomization free energy at 298.15 K (kcal/mol): -1772.943848312