Molecule SMILES: CC(O)C12CC3OC1C23
Rotational constants A, B, C (GHz): 3.44686, 1.23029, 1.15934
Dipole moment mu (Debye): 0.9395
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1131.9127
Zero-point vibrational energy (Hartree): 0.158235
Internal energy at 0 K (Hartree): -422.952431
Internal energy at 298.15 K (Hartree): -422.944113
Enthalpy at 298.15 K (Hartree): -422.943169
Free energy at 298.15 K (Hartree): -422.985474
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1815.4707607511
Atomization energy at 298.15 K (kcal/mol): -1827.1380355881
Atomization enthalpy at 298.15 K (kcal/mol): -1837.806943606
Atomization free energy at 298.15 K (kcal/mol): -1686.694618789