Molecule SMILES: OCC12C3OC1C(=O)C23
Rotational constants A, B, C (GHz): 3.062, 1.32282, 1.17462
Dipole moment mu (Debye): 3.7239
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1059.407
Zero-point vibrational energy (Hartree): 0.111695
Internal energy at 0 K (Hartree): -457.694842
Internal energy at 298.15 K (Hartree): -457.687248
Enthalpy at 298.15 K (Hartree): -457.686304
Free energy at 298.15 K (Hartree): -457.72739
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1517.8407320151
Atomization energy at 298.15 K (kcal/mol): -1526.4074848831
Atomization enthalpy at 298.15 K (kcal/mol): -1534.7044088811
Atomization free energy at 298.15 K (kcal/mol): -1415.2398729701