Molecule SMILES: OCC1=CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.04946, 1.20331, 0.96765
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1208.7425
Zero-point vibrational energy (Hartree): 0.135714
Internal energy at 0 K (Hartree): -458.933049
Internal energy at 298.15 K (Hartree): -458.9248
Enthalpy at 298.15 K (Hartree): -458.923856
Free energy at 298.15 K (Hartree): -458.966117
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1666.9751484641
Atomization energy at 298.15 K (kcal/mol): -1676.907988425
Atomization enthalpy at 298.15 K (kcal/mol): -1686.390904433
Atomization free energy at 298.15 K (kcal/mol): -1551.329632327