Molecule SMILES: OC1C(O)C1OC=O
Rotational constants A, B, C (GHz): 3.62289, 1.5043, 1.38659
Dipole moment mu (Debye): 3.4742
Isotropic polarizability alpha (Bohr^3): 54.52
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 910.2988
Zero-point vibrational energy (Hartree): 0.105336
Internal energy at 0 K (Hartree): -456.796506
Internal energy at 298.15 K (Hartree): -456.788721
Enthalpy at 298.15 K (Hartree): -456.787777
Free energy at 298.15 K (Hartree): -456.828865
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1348.8080051761
Atomization energy at 298.15 K (kcal/mol): -1356.365096063
Atomization enthalpy at 298.15 K (kcal/mol): -1364.069651565
Atomization free energy at 298.15 K (kcal/mol): -1254.959641663