Molecule SMILES: CC(O)C1C2COCC12
Rotational constants A, B, C (GHz): 2.68386, 1.28122, 1.17219
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1180.6478
Zero-point vibrational energy (Hartree): 0.183084
Internal energy at 0 K (Hartree): -424.214335
Internal energy at 298.15 K (Hartree): -424.205409
Enthalpy at 298.15 K (Hartree): -424.204465
Free energy at 298.15 K (Hartree): -424.248218
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1979.4752579731
Atomization energy at 298.15 K (kcal/mol): -1992.5381128261
Atomization enthalpy at 298.15 K (kcal/mol): -2004.393012854
Atomization free energy at 298.15 K (kcal/mol): -1837.855261799