Molecule SMILES: CC(C)(CC1(CC1)O)O
Rotational constants A, B, C (GHz): 2.80428, 1.07029, 1.01245
Dipole moment mu (Debye): 2.5622
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1340.9463
Zero-point vibrational energy (Hartree): 0.202553
Internal energy at 0 K (Hartree): -425.41826
Internal energy at 298.15 K (Hartree): -425.407762
Enthalpy at 298.15 K (Hartree): -425.406818
Free energy at 298.15 K (Hartree): -425.453025
Heat capacity at 298.15 K (cal/mol K): 40.656
Atomization energy at 0 K (kcal/mol): -2107.097410884
Atomization energy at 298.15 K (kcal/mol): -2120.950927077
Atomization enthalpy at 298.15 K (kcal/mol): -2133.991819115
Atomization free energy at 298.15 K (kcal/mol): -1952.6599158761