Molecule SMILES: O=CC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.21882, 1.96302, 1.58289
Dipole moment mu (Debye): 1.1751
Isotropic polarizability alpha (Bohr^3): 53.01
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.1046
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 745.4726
Zero-point vibrational energy (Hartree): 0.089362
Internal energy at 0 K (Hartree): -360.499843
Internal energy at 298.15 K (Hartree): -360.493115
Enthalpy at 298.15 K (Hartree): -360.492171
Free energy at 298.15 K (Hartree): -360.531087
Heat capacity at 298.15 K (cal/mol K): 22.838
Atomization energy at 0 K (kcal/mol): -1191.244887839
Atomization energy at 298.15 K (kcal/mol): -1197.688150251
Atomization enthalpy at 298.15 K (kcal/mol): -1204.207341252
Atomization free energy at 298.15 K (kcal/mol): -1112.713391507