Molecule SMILES: CC1C2CC3(CC3O)C12
Rotational constants A, B, C (GHz): 2.65133, 1.4022, 1.17826
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1148.3047
Zero-point vibrational energy (Hartree): 0.18159
Internal energy at 0 K (Hartree): -387.037184
Internal energy at 298.15 K (Hartree): -387.028171
Enthalpy at 298.15 K (Hartree): -387.027227
Free energy at 298.15 K (Hartree): -387.070607
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2004.9872638771
Atomization energy at 298.15 K (kcal/mol): -2017.9961529561
Atomization enthalpy at 298.15 K (kcal/mol): -2029.851052984
Atomization free energy at 298.15 K (kcal/mol): -1863.3346372351