Molecule SMILES: CC(C)C1(CCO)CO1
Rotational constants A, B, C (GHz): 2.88888, 0.92516, 0.79517
Dipole moment mu (Debye): 1.3781
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1540.0333
Zero-point vibrational energy (Hartree): 0.203603
Internal energy at 0 K (Hartree): -425.404614
Internal energy at 298.15 K (Hartree): -425.39392
Enthalpy at 298.15 K (Hartree): -425.392976
Free energy at 298.15 K (Hartree): -425.440878
Heat capacity at 298.15 K (cal/mol K): 39.277
Atomization energy at 0 K (kcal/mol): -2098.5344230701
Atomization energy at 298.15 K (kcal/mol): -2112.2649474991
Atomization enthalpy at 298.15 K (kcal/mol): -2125.305839537
Atomization free energy at 298.15 K (kcal/mol): -1945.0375640531