Molecule SMILES: OC1C2C3OC(=O)C1C23
Rotational constants A, B, C (GHz): 2.57684, 2.04482, 1.55585
Dipole moment mu (Debye): 4.552
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 867.2703
Zero-point vibrational energy (Hartree): 0.114016
Internal energy at 0 K (Hartree): -457.764317
Internal energy at 298.15 K (Hartree): -457.757629
Enthalpy at 298.15 K (Hartree): -457.756684
Free energy at 298.15 K (Hartree): -457.795326
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1561.4369197901
Atomization energy at 298.15 K (kcal/mol): -1570.5721958121
Atomization enthalpy at 298.15 K (kcal/mol): -1578.8684923011
Atomization free energy at 298.15 K (kcal/mol): -1457.870324394