Molecule SMILES: CC(=O)NC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.48856, 0.84972, 0.75634
Dipole moment mu (Debye): 5.0669
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1493.4939
Zero-point vibrational energy (Hartree): 0.135105
Internal energy at 0 K (Hartree): -455.176959
Internal energy at 298.15 K (Hartree): -455.16758
Enthalpy at 298.15 K (Hartree): -455.166635
Free energy at 298.15 K (Hartree): -455.212572
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -1659.1557588151
Atomization energy at 298.15 K (kcal/mol): -1668.378886097
Atomization enthalpy at 298.15 K (kcal/mol): -1677.861174596
Atomization free energy at 298.15 K (kcal/mol): -1544.7470629171