Molecule SMILES: CC1(C)CC(CO)O1
Rotational constants A, B, C (GHz): 3.98176, 1.26144, 1.2297
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1102.0012
Zero-point vibrational energy (Hartree): 0.175381
Internal energy at 0 K (Hartree): -386.134619
Internal energy at 298.15 K (Hartree): -386.125617
Enthalpy at 298.15 K (Hartree): -386.124673
Free energy at 298.15 K (Hartree): -386.168237
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1833.3008014771
Atomization energy at 298.15 K (kcal/mol): -1845.4267853931
Atomization enthalpy at 298.15 K (kcal/mol): -1856.689316925
Atomization free energy at 298.15 K (kcal/mol): -1700.641633823