Molecule SMILES: CC1CC(C)(O)C11CC1
Rotational constants A, B, C (GHz): 2.1116, 1.53711, 1.21895
Dipole moment mu (Debye): 1.3635
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1189.2622
Zero-point vibrational energy (Hartree): 0.203762
Internal energy at 0 K (Hartree): -388.276555
Internal energy at 298.15 K (Hartree): -388.266716
Enthalpy at 298.15 K (Hartree): -388.265771
Free energy at 298.15 K (Hartree): -388.310424
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -2154.852100802
Atomization energy at 298.15 K (kcal/mol): -2169.119772935
Atomization enthalpy at 298.15 K (kcal/mol): -2182.160037464
Atomization free energy at 298.15 K (kcal/mol): -2000.1083814021