Molecule SMILES: COC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.63447, 1.7381, 1.62589
Dipole moment mu (Debye): 2.5271
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 961.1698
Zero-point vibrational energy (Hartree): 0.175433
Internal energy at 0 K (Hartree): -386.123431
Internal energy at 298.15 K (Hartree): -386.114473
Enthalpy at 298.15 K (Hartree): -386.113529
Free energy at 298.15 K (Hartree): -386.156384
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1826.280230785
Atomization energy at 298.15 K (kcal/mol): -1838.4338250971
Atomization enthalpy at 298.15 K (kcal/mol): -1849.696356629
Atomization free energy at 298.15 K (kcal/mol): -1693.2037696461