Molecule SMILES: CC12CC(C)(C)C1O2
Rotational constants A, B, C (GHz): 3.70644, 1.65017, 1.44749
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 977.807
Zero-point vibrational energy (Hartree): 0.17488
Internal energy at 0 K (Hartree): -348.98556
Internal energy at 298.15 K (Hartree): -348.977027
Enthalpy at 298.15 K (Hartree): -348.976083
Free energy at 298.15 K (Hartree): -349.017645
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1876.4407902091
Atomization energy at 298.15 K (kcal/mol): -1888.8617033551
Atomization enthalpy at 298.15 K (kcal/mol): -1900.124234887
Atomization free energy at 298.15 K (kcal/mol): -1743.0756749301