Molecule SMILES: OC1COC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.59978, 1.67988, 1.26607
Dipole moment mu (Debye): 3.3447
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1004.0757
Zero-point vibrational energy (Hartree): 0.137402
Internal energy at 0 K (Hartree): -458.982648
Internal energy at 298.15 K (Hartree): -458.975051
Enthalpy at 298.15 K (Hartree): -458.974106
Free energy at 298.15 K (Hartree): -459.014945
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1698.098967355
Atomization energy at 298.15 K (kcal/mol): -1708.440943184
Atomization enthalpy at 298.15 K (kcal/mol): -1717.923231683
Atomization free energy at 298.15 K (kcal/mol): -1581.969641779