Molecule SMILES: CC12CC(CC1(C)C)O2
Rotational constants A, B, C (GHz): 2.14093, 1.79255, 1.52104
Dipole moment mu (Debye): 1.5368
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1058.7159
Zero-point vibrational energy (Hartree): 0.205227
Internal energy at 0 K (Hartree): -388.289573
Internal energy at 298.15 K (Hartree): -388.280584
Enthalpy at 298.15 K (Hartree): -388.27964
Free energy at 298.15 K (Hartree): -388.322144
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -2163.0210129641
Atomization energy at 298.15 K (kcal/mol): -2177.8220677471
Atomization enthalpy at 298.15 K (kcal/mol): -2190.862959785
Atomization free energy at 298.15 K (kcal/mol): -2007.4627868821