Molecule SMILES: COC1(C)CCC(O)C1
Rotational constants A, B, C (GHz): 2.79022, 1.07243, 1.03556
Dipole moment mu (Debye): 2.207
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1330.127
Zero-point vibrational energy (Hartree): 0.204629
Internal energy at 0 K (Hartree): -425.43151
Internal energy at 298.15 K (Hartree): -425.421555
Enthalpy at 298.15 K (Hartree): -425.420611
Free energy at 298.15 K (Hartree): -425.466466
Heat capacity at 298.15 K (cal/mol K): 37.974
Atomization energy at 0 K (kcal/mol): -2115.4119051341
Atomization energy at 298.15 K (kcal/mol): -2129.6061587141
Atomization enthalpy at 298.15 K (kcal/mol): -2142.647050752
Atomization free energy at 298.15 K (kcal/mol): -1961.0942643451