Molecule SMILES: C(C(=O)CO)NC(=O)N
Rotational constants A, B, C (GHz): 4.76535, 0.68771, 0.62663
Dipole moment mu (Debye): 2.5046
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1712.8909
Zero-point vibrational energy (Hartree): 0.13437
Internal energy at 0 K (Hartree): -492.33379
Internal energy at 298.15 K (Hartree): -492.323828
Enthalpy at 298.15 K (Hartree): -492.322884
Free energy at 298.15 K (Hartree): -492.370315
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1620.892770031
Atomization energy at 298.15 K (kcal/mol): -1629.749432057
Atomization enthalpy at 298.15 K (kcal/mol): -1639.232348065
Atomization free energy at 298.15 K (kcal/mol): -1506.800338669