Molecule SMILES: O=CC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.538, 1.01964, 0.86599
Dipole moment mu (Debye): 3.1658
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1253.6311
Zero-point vibrational energy (Hartree): 0.125222
Internal energy at 0 K (Hartree): -475.075423
Internal energy at 298.15 K (Hartree): -475.067196
Enthalpy at 298.15 K (Hartree): -475.066252
Free energy at 298.15 K (Hartree): -475.109139
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1607.7119434861
Atomization energy at 298.15 K (kcal/mol): -1616.7694083921
Atomization enthalpy at 298.15 K (kcal/mol): -1625.6593283951
Atomization free energy at 298.15 K (kcal/mol): -1498.8504271481