Molecule SMILES: C1OC2CC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.9555, 1.74581, 1.47965
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 976.5987
Zero-point vibrational energy (Hartree): 0.186758
Internal energy at 0 K (Hartree): -387.074334
Internal energy at 298.15 K (Hartree): -387.067528
Enthalpy at 298.15 K (Hartree): -387.066584
Free energy at 298.15 K (Hartree): -387.105192
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -2028.2992232271
Atomization energy at 298.15 K (kcal/mol): -2042.693024669
Atomization enthalpy at 298.15 K (kcal/mol): -2054.547924697
Atomization free energy at 298.15 K (kcal/mol): -1885.0370360001