Molecule SMILES: CCC(=O)NCCC=O
Rotational constants A, B, C (GHz): 5.93572, 0.57566, 0.55408
Dipole moment mu (Debye): 3.7207
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1998.0885
Zero-point vibrational energy (Hartree): 0.168343
Internal energy at 0 K (Hartree): -440.333607
Internal energy at 298.15 K (Hartree): -440.322745
Enthalpy at 298.15 K (Hartree): -440.3218
Free energy at 298.15 K (Hartree): -440.371998
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1905.715340077
Atomization energy at 298.15 K (kcal/mol): -1916.674157253
Atomization enthalpy at 298.15 K (kcal/mol): -1927.935433767
Atomization free energy at 298.15 K (kcal/mol): -1773.3015284421