Molecule SMILES: CC(O)(CO)CN1CC1
Rotational constants A, B, C (GHz): 3.65747, 0.87499, 0.86559
Dipole moment mu (Debye): 2.8593
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1457.452
Zero-point vibrational energy (Hartree): 0.191983
Internal energy at 0 K (Hartree): -441.446078
Internal energy at 298.15 K (Hartree): -441.435871
Enthalpy at 298.15 K (Hartree): -441.434927
Free energy at 298.15 K (Hartree): -441.481219
Heat capacity at 298.15 K (cal/mol K): 38.305
Atomization energy at 0 K (kcal/mol): -1975.9492849021
Atomization energy at 298.15 K (kcal/mol): -1989.096225961
Atomization enthalpy at 298.15 K (kcal/mol): -2001.544121994
Atomization free energy at 298.15 K (kcal/mol): -1828.1251072451