Molecule SMILES: CC(C)OC1(CC1)CO
Rotational constants A, B, C (GHz): 2.13169, 1.24954, 1.00577
Dipole moment mu (Debye): 1.6284
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1342.6778
Zero-point vibrational energy (Hartree): 0.202639
Internal energy at 0 K (Hartree): -425.404551
Internal energy at 298.15 K (Hartree): -425.393859
Enthalpy at 298.15 K (Hartree): -425.392914
Free energy at 298.15 K (Hartree): -425.4407
Heat capacity at 298.15 K (cal/mol K): 39.697
Atomization energy at 0 K (kcal/mol): -2098.4948900031
Atomization energy at 298.15 K (kcal/mol): -2112.2266694501
Atomization enthalpy at 298.15 K (kcal/mol): -2125.266933979
Atomization free energy at 298.15 K (kcal/mol): -1944.925867451