Molecule SMILES: CCC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.96472, 1.14098, 0.94391
Dipole moment mu (Debye): 1.2528
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1237.5317
Zero-point vibrational energy (Hartree): 0.140105
Internal energy at 0 K (Hartree): -401.057383
Internal energy at 298.15 K (Hartree): -401.047847
Enthalpy at 298.15 K (Hartree): -401.046903
Free energy at 298.15 K (Hartree): -401.092599
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1636.5729649231
Atomization energy at 298.15 K (kcal/mol): -1645.697573292
Atomization enthalpy at 298.15 K (kcal/mol): -1655.181116809
Atomization free energy at 298.15 K (kcal/mol): -1524.66489239