Molecule SMILES: CNC(=O)CC(=O)NC
Rotational constants A, B, C (GHz): 3.35522, 0.85755, 0.74007
Dipole moment mu (Debye): 3.2154
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1575.2035
Zero-point vibrational energy (Hartree): 0.158387
Internal energy at 0 K (Hartree): -456.417102
Internal energy at 298.15 K (Hartree): -456.406456
Enthalpy at 298.15 K (Hartree): -456.405512
Free energy at 298.15 K (Hartree): -456.454524
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1809.505032688
Atomization energy at 298.15 K (kcal/mol): -1819.710211555
Atomization enthalpy at 298.15 K (kcal/mol): -1830.379119573
Atomization free energy at 298.15 K (kcal/mol): -1682.860538799