Molecule SMILES: CC12CC(CC11CC1)O2
Rotational constants A, B, C (GHz): 2.49234, 1.82099, 1.40138
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1024.3525
Zero-point vibrational energy (Hartree): 0.183254
Internal energy at 0 K (Hartree): -387.064581
Internal energy at 298.15 K (Hartree): -387.056683
Enthalpy at 298.15 K (Hartree): -387.055739
Free energy at 298.15 K (Hartree): -387.096384
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -2022.17912795
Atomization energy at 298.15 K (kcal/mol): -2035.8876895641
Atomization enthalpy at 298.15 K (kcal/mol): -2047.742589592
Atomization free energy at 298.15 K (kcal/mol): -1879.5099367281