Molecule SMILES: C1CC(=O)NC(=O)NC1
Rotational constants A, B, C (GHz): 2.19468, 1.6588, 0.98023
Dipole moment mu (Debye): 4.9166
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1156.3419
Zero-point vibrational energy (Hartree): 0.139186
Internal energy at 0 K (Hartree): -455.228164
Internal energy at 298.15 K (Hartree): -455.220078
Enthalpy at 298.15 K (Hartree): -455.219134
Free energy at 298.15 K (Hartree): -455.261745
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1691.2873571601
Atomization energy at 298.15 K (kcal/mol): -1701.3218535791
Atomization enthalpy at 298.15 K (kcal/mol): -1710.804769587
Atomization free energy at 298.15 K (kcal/mol): -1575.6035629741