Molecule SMILES: CCCC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.21693, 0.67678, 0.61327
Dipole moment mu (Debye): 2.6813
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1842.5745
Zero-point vibrational energy (Hartree): 0.16881
Internal energy at 0 K (Hartree): -440.35283
Internal energy at 298.15 K (Hartree): -440.34243
Enthalpy at 298.15 K (Hartree): -440.341486
Free energy at 298.15 K (Hartree): -440.38983
Heat capacity at 298.15 K (cal/mol K): 36.812
Atomization energy at 0 K (kcal/mol): -1917.7779455841
Atomization energy at 298.15 K (kcal/mol): -1929.026671918
Atomization enthalpy at 298.15 K (kcal/mol): -1940.288575941
Atomization free energy at 298.15 K (kcal/mol): -1784.4912689301