Molecule SMILES: CC1C2CC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.15123, 1.65961, 1.36114
Dipole moment mu (Debye): 1.1667
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1113.2711
Zero-point vibrational energy (Hartree): 0.206342
Internal energy at 0 K (Hartree): -388.289907
Internal energy at 298.15 K (Hartree): -388.280863
Enthalpy at 298.15 K (Hartree): -388.279919
Free energy at 298.15 K (Hartree): -388.322693
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -2163.2306009701
Atomization energy at 298.15 K (kcal/mol): -2177.9971427581
Atomization enthalpy at 298.15 K (kcal/mol): -2191.038034796
Atomization free energy at 298.15 K (kcal/mol): -2007.8072893231