Molecule SMILES: CC(=O)N1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.12927, 1.16661, 1.05892
Dipole moment mu (Debye): 4.0153
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1141.1065
Zero-point vibrational energy (Hartree): 0.121668
Internal energy at 0 K (Hartree): -437.804128
Internal energy at 298.15 K (Hartree): -437.796047
Enthalpy at 298.15 K (Hartree): -437.795103
Free energy at 298.15 K (Hartree): -437.8377
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1574.147742094
Atomization energy at 298.15 K (kcal/mol): -1583.2974508231
Atomization enthalpy at 298.15 K (kcal/mol): -1592.187370826
Atomization free energy at 298.15 K (kcal/mol): -1465.451888132