Molecule SMILES: OCC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 3.97284, 1.24232, 1.12019
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1092.849
Zero-point vibrational energy (Hartree): 0.135802
Internal energy at 0 K (Hartree): -458.919081
Internal energy at 298.15 K (Hartree): -458.911452
Enthalpy at 298.15 K (Hartree): -458.910508
Free energy at 298.15 K (Hartree): -458.951473
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1658.2101027521
Atomization energy at 298.15 K (kcal/mol): -1668.5319982931
Atomization enthalpy at 298.15 K (kcal/mol): -1678.014914301
Atomization free energy at 298.15 K (kcal/mol): -1542.140390531