Molecule SMILES: CC(=O)C12COC1CN2
Rotational constants A, B, C (GHz): 2.71932, 1.5401, 1.15987
Dipole moment mu (Debye): 2.8772
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1084.0363
Zero-point vibrational energy (Hartree): 0.146807
Internal energy at 0 K (Hartree): -439.052331
Internal energy at 298.15 K (Hartree): -439.043806
Enthalpy at 298.15 K (Hartree): -439.042862
Free energy at 298.15 K (Hartree): -439.086204
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1729.5547385071
Atomization energy at 298.15 K (kcal/mol): -1740.202938728
Atomization enthalpy at 298.15 K (kcal/mol): -1750.278850741
Atomization free energy at 298.15 K (kcal/mol): -1607.676802982