Molecule SMILES: CCNC(=O)C1NC1C
Rotational constants A, B, C (GHz): 4.04993, 0.79742, 0.754
Dipole moment mu (Debye): 4.4426
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1627.0266
Zero-point vibrational energy (Hartree): 0.181924
Internal energy at 0 K (Hartree): -420.419152
Internal energy at 298.15 K (Hartree): -420.408867
Enthalpy at 298.15 K (Hartree): -420.407923
Free energy at 298.15 K (Hartree): -420.455957
Heat capacity at 298.15 K (cal/mol K): 36.757
Atomization energy at 0 K (kcal/mol): -1947.124658987
Atomization energy at 298.15 K (kcal/mol): -1959.3341016
Atomization enthalpy at 298.15 K (kcal/mol): -1971.189001628
Atomization free energy at 298.15 K (kcal/mol): -1806.978053945