Molecule SMILES: OCC1(O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.15773, 1.23014, 1.09577
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1100.1992
Zero-point vibrational energy (Hartree): 0.111172
Internal energy at 0 K (Hartree): -494.879461
Internal energy at 298.15 K (Hartree): -494.87141
Enthalpy at 298.15 K (Hartree): -494.870466
Free energy at 298.15 K (Hartree): -494.9122
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1497.0149633231
Atomization energy at 298.15 K (kcal/mol): -1505.2943170691
Atomization enthalpy at 298.15 K (kcal/mol): -1513.591241067
Atomization free energy at 298.15 K (kcal/mol): -1394.2779348251