Molecule SMILES: CC(O)(CO)C1CN1
Rotational constants A, B, C (GHz): 3.58053, 1.45182, 1.32477
Dipole moment mu (Debye): 2.5114
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1008.0842
Zero-point vibrational energy (Hartree): 0.164392
Internal energy at 0 K (Hartree): -402.167829
Internal energy at 298.15 K (Hartree): -402.158825
Enthalpy at 298.15 K (Hartree): -402.15788
Free energy at 298.15 K (Hartree): -402.200869
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1705.536204023
Atomization energy at 298.15 K (kcal/mol): -1716.771752668
Atomization enthalpy at 298.15 K (kcal/mol): -1727.440660686
Atomization free energy at 298.15 K (kcal/mol): -1578.891710134