Molecule SMILES: C1OC2CC3CCC12O3
Rotational constants A, B, C (GHz): 3.03736, 1.84987, 1.52977
Dipole moment mu (Debye): 2.3661
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 924.4721
Zero-point vibrational energy (Hartree): 0.162577
Internal energy at 0 K (Hartree): -423.009974
Internal energy at 298.15 K (Hartree): -423.003406
Enthalpy at 298.15 K (Hartree): -423.002462
Free energy at 298.15 K (Hartree): -423.040585
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1851.5795111381
Atomization energy at 298.15 K (kcal/mol): -1864.344926725
Atomization enthalpy at 298.15 K (kcal/mol): -1875.013834743
Atomization free energy at 298.15 K (kcal/mol): -1721.2772672881