Molecule SMILES: OC1C2C3OC2C(=O)C13
Rotational constants A, B, C (GHz): 2.93614, 1.76653, 1.36018
Dipole moment mu (Debye): 2.7398
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 918.5962
Zero-point vibrational energy (Hartree): 0.113335
Internal energy at 0 K (Hartree): -457.714097
Internal energy at 298.15 K (Hartree): -457.707429
Enthalpy at 298.15 K (Hartree): -457.706485
Free energy at 298.15 K (Hartree): -457.745059
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1529.9234178101
Atomization energy at 298.15 K (kcal/mol): -1539.071244012
Atomization enthalpy at 298.15 K (kcal/mol): -1547.36816801
Atomization free energy at 298.15 K (kcal/mol): -1426.327329491