Molecule SMILES: OC1C2OCC22COC12
Rotational constants A, B, C (GHz): 2.46418, 1.92946, 1.26371
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 983.4281
Zero-point vibrational energy (Hartree): 0.136014
Internal energy at 0 K (Hartree): -458.879305
Internal energy at 298.15 K (Hartree): -458.871827
Enthalpy at 298.15 K (Hartree): -458.870883
Free energy at 298.15 K (Hartree): -458.911263
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1633.2503047681
Atomization energy at 298.15 K (kcal/mol): -1643.666954168
Atomization enthalpy at 298.15 K (kcal/mol): -1653.149870176
Atomization free energy at 298.15 K (kcal/mol): -1516.908253641