Molecule SMILES: CC1C2CC2(O)C11CC1
Rotational constants A, B, C (GHz): 2.04077, 1.7748, 1.28597
Dipole moment mu (Debye): 1.0925
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1106.2364
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -387.045932
Internal energy at 298.15 K (Hartree): -387.037032
Enthalpy at 298.15 K (Hartree): -387.036088
Free energy at 298.15 K (Hartree): -387.078844
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -2010.476712609
Atomization energy at 298.15 K (kcal/mol): -2023.5565102051
Atomization enthalpy at 298.15 K (kcal/mol): -2035.411410233
Atomization free energy at 298.15 K (kcal/mol): -1868.5034288681