Molecule SMILES: CC1C2C1C1(C)C(O)C21
Rotational constants A, B, C (GHz): 2.51527, 1.40192, 1.13222
Dipole moment mu (Debye): 1.3128
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1199.6862
Zero-point vibrational energy (Hartree): 0.180891
Internal energy at 0 K (Hartree): -387.017405
Internal energy at 298.15 K (Hartree): -387.00828
Enthalpy at 298.15 K (Hartree): -387.007335
Free energy at 298.15 K (Hartree): -387.050391
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1992.5757633661
Atomization energy at 298.15 K (kcal/mol): -2005.5143714371
Atomization enthalpy at 298.15 K (kcal/mol): -2017.368643956
Atomization free energy at 298.15 K (kcal/mol): -1850.6489152911