Molecule SMILES: CC1CC(C)C11CC1O
Rotational constants A, B, C (GHz): 2.05762, 1.46432, 1.0516
Dipole moment mu (Debye): 1.4835
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1270.3416
Zero-point vibrational energy (Hartree): 0.204172
Internal energy at 0 K (Hartree): -388.269541
Internal energy at 298.15 K (Hartree): -388.259639
Enthalpy at 298.15 K (Hartree): -388.258695
Free energy at 298.15 K (Hartree): -388.304027
Heat capacity at 298.15 K (cal/mol K): 37.96
Atomization energy at 0 K (kcal/mol): -2150.4507526761
Atomization energy at 298.15 K (kcal/mol): -2164.6788917421
Atomization enthalpy at 298.15 K (kcal/mol): -2177.71978378
Atomization free energy at 298.15 K (kcal/mol): -1996.0942063291