Molecule SMILES: CC1CC11CC(C)O1
Rotational constants A, B, C (GHz): 4.13128, 1.35548, 1.2398
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1089.3495
Zero-point vibrational energy (Hartree): 0.175593
Internal energy at 0 K (Hartree): -348.98322
Internal energy at 298.15 K (Hartree): -348.974656
Enthalpy at 298.15 K (Hartree): -348.973711
Free energy at 298.15 K (Hartree): -349.01637
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1874.9724191491
Atomization energy at 298.15 K (kcal/mol): -1887.373879516
Atomization enthalpy at 298.15 K (kcal/mol): -1898.635783539
Atomization free energy at 298.15 K (kcal/mol): -1742.2756009551