Molecule SMILES: CCC(=O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 3.18509, 1.00048, 0.81551
Dipole moment mu (Debye): 2.4135
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1473.6417
Zero-point vibrational energy (Hartree): 0.167715
Internal energy at 0 K (Hartree): -440.331445
Internal energy at 298.15 K (Hartree): -440.320381
Enthalpy at 298.15 K (Hartree): -440.319436
Free energy at 298.15 K (Hartree): -440.368828
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -1904.358665619
Atomization energy at 298.15 K (kcal/mol): -1915.190725977
Atomization enthalpy at 298.15 K (kcal/mol): -1926.452002491
Atomization free energy at 298.15 K (kcal/mol): -1771.312324912