Molecule SMILES: C1OC2CC3CC1C2O3
Rotational constants A, B, C (GHz): 2.84465, 2.00049, 1.71233
Dipole moment mu (Debye): 1.052
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 875.483
Zero-point vibrational energy (Hartree): 0.164224
Internal energy at 0 K (Hartree): -423.048972
Internal energy at 298.15 K (Hartree): -423.042759
Enthalpy at 298.15 K (Hartree): -423.041815
Free energy at 298.15 K (Hartree): -423.079481
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1876.0511071201
Atomization energy at 298.15 K (kcal/mol): -1889.039288402
Atomization enthalpy at 298.15 K (kcal/mol): -1899.70819642
Atomization free energy at 298.15 K (kcal/mol): -1745.6848573521