Molecule SMILES: CCC(=O)NC(=O)CC
Rotational constants A, B, C (GHz): 5.05325, 0.70579, 0.62887
Dipole moment mu (Debye): 5.554
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1820.7813
Zero-point vibrational energy (Hartree): 0.168098
Internal energy at 0 K (Hartree): -440.357909
Internal energy at 298.15 K (Hartree): -440.34702
Enthalpy at 298.15 K (Hartree): -440.346076
Free energy at 298.15 K (Hartree): -440.395877
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -1920.9650637951
Atomization energy at 298.15 K (kcal/mol): -1931.906938228
Atomization enthalpy at 298.15 K (kcal/mol): -1943.168842251
Atomization free energy at 298.15 K (kcal/mol): -1788.285815853