Molecule SMILES: C1CC2(CC3CCC23)O1
Rotational constants A, B, C (GHz): 3.69171, 1.27038, 1.15387
Dipole moment mu (Debye): 1.5149
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1151.7892
Zero-point vibrational energy (Hartree): 0.183572
Internal energy at 0 K (Hartree): -387.046974
Internal energy at 298.15 K (Hartree): -387.039004
Enthalpy at 298.15 K (Hartree): -387.03806
Free energy at 298.15 K (Hartree): -387.0801
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -2011.130576987
Atomization energy at 298.15 K (kcal/mol): -2024.7939579531
Atomization enthalpy at 298.15 K (kcal/mol): -2036.648857981
Atomization free energy at 298.15 K (kcal/mol): -1869.2915801721