Molecule SMILES: OC1C2OCC1(O)C2=O
Rotational constants A, B, C (GHz): 2.3324, 1.75497, 1.48536
Dipole moment mu (Debye): 0.4933
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 928.8995
Zero-point vibrational energy (Hartree): 0.111735
Internal energy at 0 K (Hartree): -494.866987
Internal energy at 298.15 K (Hartree): -494.859162
Enthalpy at 298.15 K (Hartree): -494.858218
Free energy at 298.15 K (Hartree): -494.89904
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1489.1874160571
Atomization energy at 298.15 K (kcal/mol): -1497.6085868371
Atomization enthalpy at 298.15 K (kcal/mol): -1505.905510835
Atomization free energy at 298.15 K (kcal/mol): -1386.0199163851