Molecule SMILES: OC1CC(O)C1OC=O
Rotational constants A, B, C (GHz): 2.16809, 1.33911, 0.92524
Dipole moment mu (Debye): 2.3105
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1241.2638
Zero-point vibrational energy (Hartree): 0.134101
Internal energy at 0 K (Hartree): -496.098933
Internal energy at 298.15 K (Hartree): -496.089845
Enthalpy at 298.15 K (Hartree): -496.088901
Free energy at 298.15 K (Hartree): -496.134586
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1634.3929986571
Atomization energy at 298.15 K (kcal/mol): -1643.7987310581
Atomization enthalpy at 298.15 K (kcal/mol): -1653.2816470661
Atomization free energy at 298.15 K (kcal/mol): -1520.1135696131