Molecule SMILES: CC1(C)CC(O)CO1
Rotational constants A, B, C (GHz): 3.24225, 1.73111, 1.55822
Dipole moment mu (Debye): 1.5732
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 938.9974
Zero-point vibrational energy (Hartree): 0.175992
Internal energy at 0 K (Hartree): -386.154833
Internal energy at 298.15 K (Hartree): -386.146192
Enthalpy at 298.15 K (Hartree): -386.145248
Free energy at 298.15 K (Hartree): -386.187561
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1845.9852684031
Atomization energy at 298.15 K (kcal/mol): -1858.337783068
Atomization enthalpy at 298.15 K (kcal/mol): -1869.6003146
Atomization free energy at 298.15 K (kcal/mol): -1712.7676177391