Molecule SMILES: CC12CC3CC(O)(C1)C23
Rotational constants A, B, C (GHz): 2.73491, 1.67503, 1.28329
Dipole moment mu (Debye): 1.1693
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1061.0201
Zero-point vibrational energy (Hartree): 0.182524
Internal energy at 0 K (Hartree): -387.059394
Internal energy at 298.15 K (Hartree): -387.05124
Enthalpy at 298.15 K (Hartree): -387.050295
Free energy at 298.15 K (Hartree): -387.091295
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -2018.9242387671
Atomization energy at 298.15 K (kcal/mol): -2032.4721580771
Atomization enthalpy at 298.15 K (kcal/mol): -2044.326430596
Atomization free energy at 298.15 K (kcal/mol): -1876.3165434271