Molecule SMILES: CCC(=O)NCC(=O)C
Rotational constants A, B, C (GHz): 4.69859, 0.6733, 0.60155
Dipole moment mu (Debye): 2.0762
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1870.862
Zero-point vibrational energy (Hartree): 0.167512
Internal energy at 0 K (Hartree): -440.350638
Internal energy at 298.15 K (Hartree): -440.339534
Enthalpy at 298.15 K (Hartree): -440.33859
Free energy at 298.15 K (Hartree): -440.390096
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1916.402445856
Atomization energy at 298.15 K (kcal/mol): -1927.209405854
Atomization enthalpy at 298.15 K (kcal/mol): -1938.471309877
Atomization free energy at 298.15 K (kcal/mol): -1784.6581863241