Molecule SMILES: CC12CC1(C)C(O)CC2
Rotational constants A, B, C (GHz): 2.12962, 1.6707, 1.27531
Dipole moment mu (Debye): 1.5356
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1137.6408
Zero-point vibrational energy (Hartree): 0.205768
Internal energy at 0 K (Hartree): -388.304314
Internal energy at 298.15 K (Hartree): -388.294927
Enthalpy at 298.15 K (Hartree): -388.293983
Free energy at 298.15 K (Hartree): -388.337544
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -2172.271123133
Atomization energy at 298.15 K (kcal/mol): -2186.8224293341
Atomization enthalpy at 298.15 K (kcal/mol): -2199.863321372
Atomization free energy at 298.15 K (kcal/mol): -2017.1264254821