Molecule SMILES: CC1C2CC3(C)OC3C12
Rotational constants A, B, C (GHz): 3.15409, 1.38203, 1.29244
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1109.6636
Zero-point vibrational energy (Hartree): 0.182725
Internal energy at 0 K (Hartree): -387.075669
Internal energy at 298.15 K (Hartree): -387.067223
Enthalpy at 298.15 K (Hartree): -387.066279
Free energy at 298.15 K (Hartree): -387.108209
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -2029.1369477421
Atomization energy at 298.15 K (kcal/mol): -2042.5016344241
Atomization enthalpy at 298.15 K (kcal/mol): -2054.356534452
Atomization free energy at 298.15 K (kcal/mol): -1886.9302306531