Molecule SMILES: CC1(CO)CNC(=O)N1
Rotational constants A, B, C (GHz): 2.58231, 1.29903, 1.11932
Dipole moment mu (Debye): 4.4986
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1164.3462
Zero-point vibrational energy (Hartree): 0.16028
Internal energy at 0 K (Hartree): -456.395725
Internal energy at 298.15 K (Hartree): -456.386665
Enthalpy at 298.15 K (Hartree): -456.385721
Free energy at 298.15 K (Hartree): -456.42917
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1796.0907727951
Atomization energy at 298.15 K (kcal/mol): -1807.2911809361
Atomization enthalpy at 298.15 K (kcal/mol): -1817.960088954
Atomization free energy at 298.15 K (kcal/mol): -1666.9506756131