Molecule SMILES: CC1CC(C)(CO)O1
Rotational constants A, B, C (GHz): 3.13338, 1.58705, 1.32129
Dipole moment mu (Debye): 2.5095
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1030.0835
Zero-point vibrational energy (Hartree): 0.175587
Internal energy at 0 K (Hartree): -386.135248
Internal energy at 298.15 K (Hartree): -386.126348
Enthalpy at 298.15 K (Hartree): -386.125404
Free energy at 298.15 K (Hartree): -386.168556
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1833.6955046381
Atomization energy at 298.15 K (kcal/mol): -1845.8854944721
Atomization enthalpy at 298.15 K (kcal/mol): -1857.148026004
Atomization free energy at 298.15 K (kcal/mol): -1700.8418091941