Molecule SMILES: CC1C2CC1C(C)O2
Rotational constants A, B, C (GHz): 3.50439, 1.81574, 1.59236
Dipole moment mu (Debye): 1.5712
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 921.5576
Zero-point vibrational energy (Hartree): 0.178091
Internal energy at 0 K (Hartree): -348.989284
Internal energy at 298.15 K (Hartree): -348.981778
Enthalpy at 298.15 K (Hartree): -348.980834
Free energy at 298.15 K (Hartree): -349.020517
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1878.777633725
Atomization energy at 298.15 K (kcal/mol): -1891.8429986141
Atomization enthalpy at 298.15 K (kcal/mol): -1903.105530146
Atomization free energy at 298.15 K (kcal/mol): -1744.877880778