Molecule SMILES: CC1CCCC(C)(C)O1
Rotational constants A, B, C (GHz): 2.22759, 1.40375, 1.10603
Dipole moment mu (Debye): 1.1166
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1282.488
Zero-point vibrational energy (Hartree): 0.228665
Internal energy at 0 K (Hartree): -389.524799
Internal energy at 298.15 K (Hartree): -389.515003
Enthalpy at 298.15 K (Hartree): -389.514058
Free energy at 298.15 K (Hartree): -389.558373
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -2310.284825084
Atomization energy at 298.15 K (kcal/mol): -2326.3565855921
Atomization enthalpy at 298.15 K (kcal/mol): -2340.582842131
Atomization free energy at 298.15 K (kcal/mol): -2141.9850287571