Molecule SMILES: OCC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.2904, 1.2423, 1.17597
Dipole moment mu (Debye): 2.4371
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1114.1609
Zero-point vibrational energy (Hartree): 0.161523
Internal energy at 0 K (Hartree): -460.159856
Internal energy at 298.15 K (Hartree): -460.152142
Enthalpy at 298.15 K (Hartree): -460.151198
Free energy at 298.15 K (Hartree): -460.192326
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1808.9559623131
Atomization energy at 298.15 K (kcal/mol): -1821.001625077
Atomization enthalpy at 298.15 K (kcal/mol): -1831.670533095
Atomization free energy at 298.15 K (kcal/mol): -1679.5642340221