Molecule SMILES: OC1C2OCC12OC=O
Rotational constants A, B, C (GHz): 3.38747, 1.09472, 0.95381
Dipole moment mu (Debye): 2.4567
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1199.5283
Zero-point vibrational energy (Hartree): 0.110493
Internal energy at 0 K (Hartree): -494.853762
Internal energy at 298.15 K (Hartree): -494.845561
Enthalpy at 298.15 K (Hartree): -494.844617
Free energy at 298.15 K (Hartree): -494.887102
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1480.8886095321
Atomization energy at 298.15 K (kcal/mol): -1489.073836928
Atomization enthalpy at 298.15 K (kcal/mol): -1497.370760926
Atomization free energy at 298.15 K (kcal/mol): -1378.5287139431