Molecule SMILES: CC(O)(CCO)C1CN1
Rotational constants A, B, C (GHz): 2.97143, 1.02579, 0.97437
Dipole moment mu (Debye): 4.3052
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1344.358
Zero-point vibrational energy (Hartree): 0.193286
Internal energy at 0 K (Hartree): -441.456498
Internal energy at 298.15 K (Hartree): -441.446431
Enthalpy at 298.15 K (Hartree): -441.445486
Free energy at 298.15 K (Hartree): -441.491427
Heat capacity at 298.15 K (cal/mol K): 38.163
Atomization energy at 0 K (kcal/mol): -1982.4879286821
Atomization energy at 298.15 K (kcal/mol): -1995.7227210011
Atomization enthalpy at 298.15 K (kcal/mol): -2008.169989525
Atomization free energy at 298.15 K (kcal/mol): -1834.530719117