Molecule SMILES: CC(C=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.74021, 1.19232, 0.86853
Dipole moment mu (Debye): 5.009
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1295.1525
Zero-point vibrational energy (Hartree): 0.146039
Internal energy at 0 K (Hartree): -439.117966
Internal energy at 298.15 K (Hartree): -439.108548
Enthalpy at 298.15 K (Hartree): -439.107604
Free energy at 298.15 K (Hartree): -439.152978
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1770.7412917221
Atomization energy at 298.15 K (kcal/mol): -1780.829126406
Atomization enthalpy at 298.15 K (kcal/mol): -1790.905038419
Atomization free energy at 298.15 K (kcal/mol): -1649.5780889481