Molecule SMILES: CC1(C)C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.13071, 2.08087, 1.59647
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 961.2033
Zero-point vibrational energy (Hartree): 0.173201
Internal energy at 0 K (Hartree): -386.126735
Internal energy at 298.15 K (Hartree): -386.116773
Enthalpy at 298.15 K (Hartree): -386.115829
Free energy at 298.15 K (Hartree): -386.160164
Heat capacity at 298.15 K (cal/mol K): 37.142
Atomization energy at 0 K (kcal/mol): -1828.3535205211
Atomization energy at 298.15 K (kcal/mol): -1839.8770957971
Atomization enthalpy at 298.15 K (kcal/mol): -1851.139627329
Atomization free energy at 298.15 K (kcal/mol): -1695.5757536661