Molecule SMILES: COC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.14713, 1.14449, 0.9519
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1239.8481
Zero-point vibrational energy (Hartree): 0.123602
Internal energy at 0 K (Hartree): -475.072776
Internal energy at 298.15 K (Hartree): -475.063719
Enthalpy at 298.15 K (Hartree): -475.062775
Free energy at 298.15 K (Hartree): -475.107881
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1606.0509271631
Atomization energy at 298.15 K (kcal/mol): -1614.587559599
Atomization enthalpy at 298.15 K (kcal/mol): -1623.477479602
Atomization free energy at 298.15 K (kcal/mol): -1498.0610208261