Molecule SMILES: CC(O)C1C2OC(C)C12
Rotational constants A, B, C (GHz): 2.55224, 1.32914, 1.08189
Dipole moment mu (Debye): 2.4541
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1219.1896
Zero-point vibrational energy (Hartree): 0.180926
Internal energy at 0 K (Hartree): -424.182559
Internal energy at 298.15 K (Hartree): -424.173135
Enthalpy at 298.15 K (Hartree): -424.172191
Free energy at 298.15 K (Hartree): -424.216472
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1959.5355319891
Atomization energy at 298.15 K (kcal/mol): -1972.28588736
Atomization enthalpy at 298.15 K (kcal/mol): -1984.140787388
Atomization free energy at 298.15 K (kcal/mol): -1817.934361085