Molecule SMILES: CC(O)COCC1CN1
Rotational constants A, B, C (GHz): 4.72447, 0.60894, 0.56338
Dipole moment mu (Debye): 2.4896
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1982.6234
Zero-point vibrational energy (Hartree): 0.192431
Internal energy at 0 K (Hartree): -441.441915
Internal energy at 298.15 K (Hartree): -441.431398
Enthalpy at 298.15 K (Hartree): -441.430453
Free energy at 298.15 K (Hartree): -441.47866
Heat capacity at 298.15 K (cal/mol K): 37.464
Atomization energy at 0 K (kcal/mol): -1973.3369649351
Atomization energy at 298.15 K (kcal/mol): -1986.2893782041
Atomization enthalpy at 298.15 K (kcal/mol): -1998.736646728
Atomization free energy at 298.15 K (kcal/mol): -1826.519311714