Molecule SMILES: CC(=O)CNCC(=O)N
Rotational constants A, B, C (GHz): 4.9445, 0.65163, 0.58565
Dipole moment mu (Debye): 5.267
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1858.5919
Zero-point vibrational energy (Hartree): 0.15634
Internal energy at 0 K (Hartree): -456.386681
Internal energy at 298.15 K (Hartree): -456.37594
Enthalpy at 298.15 K (Hartree): -456.374996
Free energy at 298.15 K (Hartree): -456.424041
Heat capacity at 298.15 K (cal/mol K): 36.847
Atomization energy at 0 K (kcal/mol): -1790.4155813991
Atomization energy at 298.15 K (kcal/mol): -1800.561146911
Atomization enthalpy at 298.15 K (kcal/mol): -1811.230054929
Atomization free energy at 298.15 K (kcal/mol): -1663.7321819521