Molecule SMILES: OC12CC1(O)COCC2
Rotational constants A, B, C (GHz): 2.40768, 1.72641, 1.25948
Dipole moment mu (Debye): 2.5682
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1038.6099
Zero-point vibrational energy (Hartree): 0.159398
Internal energy at 0 K (Hartree): -460.144867
Internal energy at 298.15 K (Hartree): -460.136589
Enthalpy at 298.15 K (Hartree): -460.135645
Free energy at 298.15 K (Hartree): -460.177125
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1799.5502299121
Atomization energy at 298.15 K (kcal/mol): -1811.2419776001
Atomization enthalpy at 298.15 K (kcal/mol): -1821.9108856181
Atomization free energy at 298.15 K (kcal/mol): -1670.025469713