Molecule SMILES: COC1C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 3.67926, 1.18923, 1.05252
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1195.3892
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -422.937328
Internal energy at 298.15 K (Hartree): -422.929069
Enthalpy at 298.15 K (Hartree): -422.928124
Free energy at 298.15 K (Hartree): -422.970182
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1805.9934923241
Atomization energy at 298.15 K (kcal/mol): -1817.6977901921
Atomization enthalpy at 298.15 K (kcal/mol): -1828.366070701
Atomization free energy at 298.15 K (kcal/mol): -1677.0987511611