Molecule SMILES: CC(=O)CCNC(=O)N
Rotational constants A, B, C (GHz): 4.31936, 0.67963, 0.63131
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1769.5588
Zero-point vibrational energy (Hartree): 0.157392
Internal energy at 0 K (Hartree): -456.409456
Internal energy at 298.15 K (Hartree): -456.398845
Enthalpy at 298.15 K (Hartree): -456.397901
Free energy at 298.15 K (Hartree): -456.446619
Heat capacity at 298.15 K (cal/mol K): 36.938
Atomization energy at 0 K (kcal/mol): -1804.707098874
Atomization energy at 298.15 K (kcal/mol): -1814.9342405561
Atomization enthalpy at 298.15 K (kcal/mol): -1825.603148574
Atomization free energy at 298.15 K (kcal/mol): -1677.900080154