Molecule SMILES: OC1C2OC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.49025, 1.66954, 1.30362
Dipole moment mu (Debye): 3.319
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 973.1228
Zero-point vibrational energy (Hartree): 0.112986
Internal energy at 0 K (Hartree): -494.901448
Internal energy at 298.15 K (Hartree): -494.894065
Enthalpy at 298.15 K (Hartree): -494.89312
Free energy at 298.15 K (Hartree): -494.933081
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1510.8120037061
Atomization energy at 298.15 K (kcal/mol): -1519.510533464
Atomization enthalpy at 298.15 K (kcal/mol): -1527.806829953
Atomization free energy at 298.15 K (kcal/mol): -1407.3809502541