Molecule SMILES: OC12C3CC4C(OC13)C24
Rotational constants A, B, C (GHz): 2.77805, 1.90313, 1.8062
Dipole moment mu (Debye): 2.4075
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 855.791
Zero-point vibrational energy (Hartree): 0.13841
Internal energy at 0 K (Hartree): -421.803242
Internal energy at 298.15 K (Hartree): -421.796901
Enthalpy at 298.15 K (Hartree): -421.795957
Free energy at 298.15 K (Hartree): -421.833486
Heat capacity at 298.15 K (cal/mol K): 27.165
Atomization energy at 0 K (kcal/mol): -1722.1959404641
Atomization energy at 298.15 K (kcal/mol): -1733.3266951061
Atomization enthalpy at 298.15 K (kcal/mol): -1742.809611114
Atomization free energy at 298.15 K (kcal/mol): -1605.0343625831