Molecule SMILES: COC1CC(C)C11CO1
Rotational constants A, B, C (GHz): 2.48987, 1.27054, 0.96374
Dipole moment mu (Debye): 2.1388
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1309.4497
Zero-point vibrational energy (Hartree): 0.180492
Internal energy at 0 K (Hartree): -424.186925
Internal energy at 298.15 K (Hartree): -424.177346
Enthalpy at 298.15 K (Hartree): -424.176402
Free energy at 298.15 K (Hartree): -424.221503
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1962.275236283
Atomization energy at 298.15 K (kcal/mol): -1974.928327759
Atomization enthalpy at 298.15 K (kcal/mol): -1986.783227787
Atomization free energy at 298.15 K (kcal/mol): -1821.0913588641