Molecule SMILES: CC(=O)NC1C2COC12
Rotational constants A, B, C (GHz): 3.81494, 0.99137, 0.90354
Dipole moment mu (Debye): 2.2499
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1327.6664
Zero-point vibrational energy (Hartree): 0.14687
Internal energy at 0 K (Hartree): -439.068634
Internal energy at 298.15 K (Hartree): -439.059782
Enthalpy at 298.15 K (Hartree): -439.058838
Free energy at 298.15 K (Hartree): -439.103979
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1739.785017734
Atomization energy at 298.15 K (kcal/mol): -1750.2280225121
Atomization enthalpy at 298.15 K (kcal/mol): -1760.303934525
Atomization free energy at 298.15 K (kcal/mol): -1618.830775457