Molecule SMILES: CC(O)(CO)C1(C)CN1
Rotational constants A, B, C (GHz): 2.48988, 1.23335, 1.16071
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1216.5121
Zero-point vibrational energy (Hartree): 0.192246
Internal energy at 0 K (Hartree): -441.459311
Internal energy at 298.15 K (Hartree): -441.448962
Enthalpy at 298.15 K (Hartree): -441.448018
Free energy at 298.15 K (Hartree): -441.493794
Heat capacity at 298.15 K (cal/mol K): 39.56
Atomization energy at 0 K (kcal/mol): -1984.2531114991
Atomization energy at 298.15 K (kcal/mol): -1997.31094628
Atomization enthalpy at 298.15 K (kcal/mol): -2009.758842313
Atomization free energy at 298.15 K (kcal/mol): -1836.01603292