Molecule SMILES: C1CC2C3OCC2C1O3
Rotational constants A, B, C (GHz): 3.33808, 1.72436, 1.706
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 895.6001
Zero-point vibrational energy (Hartree): 0.164086
Internal energy at 0 K (Hartree): -423.047716
Internal energy at 298.15 K (Hartree): -423.041528
Enthalpy at 298.15 K (Hartree): -423.040584
Free energy at 298.15 K (Hartree): -423.077959
Heat capacity at 298.15 K (cal/mol K): 26.478
Atomization energy at 0 K (kcal/mol): -1875.2629558161
Atomization energy at 298.15 K (kcal/mol): -1888.2668248231
Atomization enthalpy at 298.15 K (kcal/mol): -1898.9357328411
Atomization free energy at 298.15 K (kcal/mol): -1744.7297886541