Molecule SMILES: COC1C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.04027, 1.52398, 1.3623
Dipole moment mu (Debye): 1.9502
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1090.9929
Zero-point vibrational energy (Hartree): 0.157668
Internal energy at 0 K (Hartree): -460.110791
Internal energy at 298.15 K (Hartree): -460.101586
Enthalpy at 298.15 K (Hartree): -460.100642
Free energy at 298.15 K (Hartree): -460.144512
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1778.1672332281
Atomization energy at 298.15 K (kcal/mol): -1789.2772800731
Atomization enthalpy at 298.15 K (kcal/mol): -1799.946188091
Atomization free energy at 298.15 K (kcal/mol): -1649.5605186961