Molecule SMILES: OC1C2C3COC1OC23
Rotational constants A, B, C (GHz): 2.50136, 2.00266, 1.84037
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 851.3695
Zero-point vibrational energy (Hartree): 0.139047
Internal energy at 0 K (Hartree): -458.951391
Internal energy at 298.15 K (Hartree): -458.944836
Enthalpy at 298.15 K (Hartree): -458.943892
Free energy at 298.15 K (Hartree): -458.982107
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1678.4849185421
Atomization energy at 298.15 K (kcal/mol): -1689.480758749
Atomization enthalpy at 298.15 K (kcal/mol): -1698.963674757
Atomization free energy at 298.15 K (kcal/mol): -1561.363501237