Molecule SMILES: OC1CC2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.73978, 1.62086, 1.24023
Dipole moment mu (Debye): 0.9866
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1051.5418
Zero-point vibrational energy (Hartree): 0.159014
Internal energy at 0 K (Hartree): -422.970578
Internal energy at 298.15 K (Hartree): -422.962648
Enthalpy at 298.15 K (Hartree): -422.961703
Free energy at 298.15 K (Hartree): -423.003027
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1826.858166574
Atomization energy at 298.15 K (kcal/mol): -1838.7689149031
Atomization enthalpy at 298.15 K (kcal/mol): -1849.437195412
Atomization free energy at 298.15 K (kcal/mol): -1697.709284266