Molecule SMILES: CC1(O)CC2CC1O2
Rotational constants A, B, C (GHz): 3.42212, 2.08628, 1.86631
Dipole moment mu (Debye): 1.6929
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 804.4157
Zero-point vibrational energy (Hartree): 0.1542
Internal energy at 0 K (Hartree): -384.921038
Internal energy at 298.15 K (Hartree): -384.913878
Enthalpy at 298.15 K (Hartree): -384.912934
Free energy at 298.15 K (Hartree): -384.951741
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1699.6194216621
Atomization energy at 298.15 K (kcal/mol): -1711.124171668
Atomization enthalpy at 298.15 K (kcal/mol): -1721.20071119
Atomization free energy at 298.15 K (kcal/mol): -1578.502027045