Molecule SMILES: CC(C)C1(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.70845, 0.9814, 0.96714
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1437.3498
Zero-point vibrational energy (Hartree): 0.226977
Internal energy at 0 K (Hartree): -389.489958
Internal energy at 298.15 K (Hartree): -389.479314
Enthalpy at 298.15 K (Hartree): -389.47837
Free energy at 298.15 K (Hartree): -389.524936
Heat capacity at 298.15 K (cal/mol K): 41.025
Atomization energy at 0 K (kcal/mol): -2288.4217840151
Atomization energy at 298.15 K (kcal/mol): -2303.9614168911
Atomization enthalpy at 298.15 K (kcal/mol): -2318.188300939
Atomization free energy at 298.15 K (kcal/mol): -2121.0030103241