Molecule SMILES: OCC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.1528, 1.42591, 1.22518
Dipole moment mu (Debye): 1.0194
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1060.1692
Zero-point vibrational energy (Hartree): 0.160676
Internal energy at 0 K (Hartree): -460.134791
Internal energy at 298.15 K (Hartree): -460.127095
Enthalpy at 298.15 K (Hartree): -460.126151
Free energy at 298.15 K (Hartree): -460.166775
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1793.2274492281
Atomization energy at 298.15 K (kcal/mol): -1805.2844071541
Atomization enthalpy at 298.15 K (kcal/mol): -1815.953315172
Atomization free energy at 298.15 K (kcal/mol): -1663.530751563