Molecule SMILES: CCC(=O)CCC(=O)N
Rotational constants A, B, C (GHz): 4.96957, 0.6195, 0.57804
Dipole moment mu (Debye): 2.4271
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1932.6752
Zero-point vibrational energy (Hartree): 0.167936
Internal energy at 0 K (Hartree): -440.352402
Internal energy at 298.15 K (Hartree): -440.341446
Enthalpy at 298.15 K (Hartree): -440.340502
Free energy at 298.15 K (Hartree): -440.390522
Heat capacity at 298.15 K (cal/mol K): 37.67
Atomization energy at 0 K (kcal/mol): -1917.5093717321
Atomization energy at 298.15 K (kcal/mol): -1928.4092030621
Atomization enthalpy at 298.15 K (kcal/mol): -1939.671107085
Atomization free energy at 298.15 K (kcal/mol): -1784.925505158