Molecule SMILES: COC1CC11OCC1O
Rotational constants A, B, C (GHz): 2.42093, 1.25691, 1.23563
Dipole moment mu (Debye): 3.2193
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1161.6133
Zero-point vibrational energy (Hartree): 0.156622
Internal energy at 0 K (Hartree): -460.098556
Internal energy at 298.15 K (Hartree): -460.089084
Enthalpy at 298.15 K (Hartree): -460.08814
Free energy at 298.15 K (Hartree): -460.13326
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1770.4896606131
Atomization energy at 298.15 K (kcal/mol): -1781.432162555
Atomization enthalpy at 298.15 K (kcal/mol): -1792.101070573
Atomization free energy at 298.15 K (kcal/mol): -1642.499787428