Molecule SMILES: CC1(C)CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.08423, 1.52068, 1.22138
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1185.9785
Zero-point vibrational energy (Hartree): 0.20418
Internal energy at 0 K (Hartree): -388.273604
Internal energy at 298.15 K (Hartree): -388.263874
Enthalpy at 298.15 K (Hartree): -388.26293
Free energy at 298.15 K (Hartree): -388.307413
Heat capacity at 298.15 K (cal/mol K): 38.284
Atomization energy at 0 K (kcal/mol): -2153.000321743
Atomization energy at 298.15 K (kcal/mol): -2167.3363923571
Atomization enthalpy at 298.15 K (kcal/mol): -2180.377284395
Atomization free energy at 298.15 K (kcal/mol): -1998.2189518031