Molecule SMILES: CC(O)C1CN1CC=O
Rotational constants A, B, C (GHz): 3.41289, 0.8109, 0.71632
Dipole moment mu (Debye): 4.0657
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1597.9243
Zero-point vibrational energy (Hartree): 0.167526
Internal energy at 0 K (Hartree): -440.254388
Internal energy at 298.15 K (Hartree): -440.244178
Enthalpy at 298.15 K (Hartree): -440.243233
Free energy at 298.15 K (Hartree): -440.290509
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -1856.0047046061
Atomization energy at 298.15 K (kcal/mol): -1867.37265765
Atomization enthalpy at 298.15 K (kcal/mol): -1878.633934164
Atomization free energy at 298.15 K (kcal/mol): -1722.166447541