Molecule SMILES: O=C1CCC2OCC2C1
Rotational constants A, B, C (GHz): 2.79915, 1.48988, 1.24306
Dipole moment mu (Debye): 2.6736
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1058.4846
Zero-point vibrational energy (Hartree): 0.160792
Internal energy at 0 K (Hartree): -423.045116
Internal energy at 298.15 K (Hartree): -423.037405
Enthalpy at 298.15 K (Hartree): -423.036461
Free energy at 298.15 K (Hartree): -423.077865
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1873.6314324161
Atomization energy at 298.15 K (kcal/mol): -1885.6796052161
Atomization enthalpy at 298.15 K (kcal/mol): -1896.348513234
Atomization free energy at 298.15 K (kcal/mol): -1744.670802808