Molecule SMILES: COC1(C)CCC(C)O1
Rotational constants A, B, C (GHz): 2.32706, 1.49007, 1.17672
Dipole moment mu (Debye): 0.598
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1196.902
Zero-point vibrational energy (Hartree): 0.204422
Internal energy at 0 K (Hartree): -425.446944
Internal energy at 298.15 K (Hartree): -425.43698
Enthalpy at 298.15 K (Hartree): -425.436035
Free energy at 298.15 K (Hartree): -425.481646
Heat capacity at 298.15 K (cal/mol K): 37.581
Atomization energy at 0 K (kcal/mol): -2125.09687904
Atomization energy at 298.15 K (kcal/mol): -2139.285485039
Atomization enthalpy at 298.15 K (kcal/mol): -2152.325749568
Atomization free energy at 298.15 K (kcal/mol): -1970.619850965