Molecule SMILES: O=C1OC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.89761, 1.76053, 1.18
Dipole moment mu (Debye): 5.812
Isotropic polarizability alpha (Bohr^3): 59.09
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 963.6675
Zero-point vibrational energy (Hartree): 0.089022
Internal energy at 0 K (Hartree): -493.72403
Internal energy at 298.15 K (Hartree): -493.71691
Enthalpy at 298.15 K (Hartree): -493.715966
Free energy at 298.15 K (Hartree): -493.756639
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1399.8232318581
Atomization energy at 298.15 K (kcal/mol): -1406.909690995
Atomization enthalpy at 298.15 K (kcal/mol): -1414.020622983
Atomization free energy at 298.15 K (kcal/mol): -1310.375588962