Molecule SMILES: CC(O)C1CCN1C=O
Rotational constants A, B, C (GHz): 2.35763, 1.2662, 0.98602
Dipole moment mu (Debye): 3.0482
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1266.6865
Zero-point vibrational energy (Hartree): 0.170268
Internal energy at 0 K (Hartree): -440.297915
Internal energy at 298.15 K (Hartree): -440.288428
Enthalpy at 298.15 K (Hartree): -440.287484
Free energy at 298.15 K (Hartree): -440.332563
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1883.3182888491
Atomization energy at 298.15 K (kcal/mol): -1895.1399309001
Atomization enthalpy at 298.15 K (kcal/mol): -1906.401834923
Atomization free energy at 298.15 K (kcal/mol): -1748.555711027