Molecule SMILES: CC1(COCCO)CO1
Rotational constants A, B, C (GHz): 3.75661, 0.74292, 0.67821
Dipole moment mu (Debye): 2.4987
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1701.8521
Zero-point vibrational energy (Hartree): 0.179725
Internal energy at 0 K (Hartree): -461.328252
Internal energy at 298.15 K (Hartree): -461.31788
Enthalpy at 298.15 K (Hartree): -461.316936
Free energy at 298.15 K (Hartree): -461.365001
Heat capacity at 298.15 K (cal/mol K): 36.796
Atomization energy at 0 K (kcal/mol): -1914.2833479631
Atomization energy at 298.15 K (kcal/mol): -1926.438197293
Atomization enthalpy at 298.15 K (kcal/mol): -1938.293097321
Atomization free energy at 298.15 K (kcal/mol): -1774.2057689111