Molecule SMILES: O=CCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.0638, 0.80261, 0.72159
Dipole moment mu (Debye): 1.804
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1495.358
Zero-point vibrational energy (Hartree): 0.147811
Internal energy at 0 K (Hartree): -439.142843
Internal energy at 298.15 K (Hartree): -439.134022
Enthalpy at 298.15 K (Hartree): -439.133078
Free energy at 298.15 K (Hartree): -439.177795
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1786.3518331151
Atomization energy at 298.15 K (kcal/mol): -1796.8142906721
Atomization enthalpy at 298.15 K (kcal/mol): -1806.890202685
Atomization free energy at 298.15 K (kcal/mol): -1665.150979801