Molecule SMILES: OCCC1OCC1O
Rotational constants A, B, C (GHz): 3.92477, 1.13865, 0.96587
Dipole moment mu (Debye): 3.4232
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1205.8542
Zero-point vibrational energy (Hartree): 0.152334
Internal energy at 0 K (Hartree): -422.042135
Internal energy at 298.15 K (Hartree): -422.033066
Enthalpy at 298.15 K (Hartree): -422.032122
Free energy at 298.15 K (Hartree): -422.077019
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1638.933026272
Atomization energy at 298.15 K (kcal/mol): -1649.2392340881
Atomization enthalpy at 298.15 K (kcal/mol): -1659.31577361
Atomization free energy at 298.15 K (kcal/mol): -1520.183223112