Molecule SMILES: CC1(C=O)C2C(O)CN12
Rotational constants A, B, C (GHz): 3.41835, 1.15973, 1.06273
Dipole moment mu (Debye): 3.6226
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1169.1754
Zero-point vibrational energy (Hartree): 0.146005
Internal energy at 0 K (Hartree): -439.041698
Internal energy at 298.15 K (Hartree): -439.032901
Enthalpy at 298.15 K (Hartree): -439.031957
Free energy at 298.15 K (Hartree): -439.074976
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1722.8824353101
Atomization energy at 298.15 K (kcal/mol): -1733.359953083
Atomization enthalpy at 298.15 K (kcal/mol): -1743.435865096
Atomization free energy at 298.15 K (kcal/mol): -1600.63113193