Molecule SMILES: OC1C2C3COC1C23O
Rotational constants A, B, C (GHz): 2.73249, 1.71352, 1.46474
Dipole moment mu (Debye): 2.5233
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 938.6074
Zero-point vibrational energy (Hartree): 0.136982
Internal energy at 0 K (Hartree): -458.921412
Internal energy at 298.15 K (Hartree): -458.914079
Enthalpy at 298.15 K (Hartree): -458.913134
Free energy at 298.15 K (Hartree): -458.952766
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1659.6728262311
Atomization energy at 298.15 K (kcal/mol): -1670.180464436
Atomization enthalpy at 298.15 K (kcal/mol): -1679.662752935
Atomization free energy at 298.15 K (kcal/mol): -1542.9517596681