Molecule SMILES: CC1C(O)C11CC(C)O1
Rotational constants A, B, C (GHz): 3.01003, 1.08605, 0.99136
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1324.6052
Zero-point vibrational energy (Hartree): 0.180113
Internal energy at 0 K (Hartree): -424.195605
Internal energy at 298.15 K (Hartree): -424.185802
Enthalpy at 298.15 K (Hartree): -424.184858
Free energy at 298.15 K (Hartree): -424.230282
Heat capacity at 298.15 K (cal/mol K): 36.492
Atomization energy at 0 K (kcal/mol): -1967.7220144031
Atomization energy at 298.15 K (kcal/mol): -1980.2345438631
Atomization enthalpy at 298.15 K (kcal/mol): -1992.089443891
Atomization free energy at 298.15 K (kcal/mol): -1826.600260375