Molecule SMILES: CC1OCC23CCC12O3
Rotational constants A, B, C (GHz): 2.64056, 1.79668, 1.42755
Dipole moment mu (Debye): 2.5833
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 986.2716
Zero-point vibrational energy (Hartree): 0.159647
Internal energy at 0 K (Hartree): -422.981969
Internal energy at 298.15 K (Hartree): -422.974276
Enthalpy at 298.15 K (Hartree): -422.973332
Free energy at 298.15 K (Hartree): -423.013789
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1834.0061215931
Atomization energy at 298.15 K (kcal/mol): -1846.0655895551
Atomization enthalpy at 298.15 K (kcal/mol): -1856.734497573
Atomization free energy at 298.15 K (kcal/mol): -1704.4625361241