Molecule SMILES: CCC(=O)N(C)CC=O
Rotational constants A, B, C (GHz): 3.71887, 0.80584, 0.70561
Dipole moment mu (Debye): 3.8362
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1620.9064
Zero-point vibrational energy (Hartree): 0.167506
Internal energy at 0 K (Hartree): -440.324318
Internal energy at 298.15 K (Hartree): -440.313414
Enthalpy at 298.15 K (Hartree): -440.31247
Free energy at 298.15 K (Hartree): -440.362015
Heat capacity at 298.15 K (cal/mol K): 36.774
Atomization energy at 0 K (kcal/mol): -1899.8864089761
Atomization energy at 298.15 K (kcal/mol): -1910.818870774
Atomization enthalpy at 298.15 K (kcal/mol): -1922.080774797
Atomization free energy at 298.15 K (kcal/mol): -1767.037106095