Molecule SMILES: CC12CC(C)(C1)COC2
Rotational constants A, B, C (GHz): 2.47772, 1.64499, 1.20811
Dipole moment mu (Debye): 1.3689
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1140.1753
Zero-point vibrational energy (Hartree): 0.206363
Internal energy at 0 K (Hartree): -388.294716
Internal energy at 298.15 K (Hartree): -388.28601
Enthalpy at 298.15 K (Hartree): -388.285066
Free energy at 298.15 K (Hartree): -388.327126
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -2166.2482917511
Atomization energy at 298.15 K (kcal/mol): -2181.2269315811
Atomization enthalpy at 298.15 K (kcal/mol): -2194.267823619
Atomization free energy at 298.15 K (kcal/mol): -2010.5890367201