Molecule SMILES: OCC1(O)C2CC1C2O
Rotational constants A, B, C (GHz): 2.8401, 1.40906, 1.12168
Dipole moment mu (Debye): 2.0244
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1114.0282
Zero-point vibrational energy (Hartree): 0.159538
Internal energy at 0 K (Hartree): -460.097267
Internal energy at 298.15 K (Hartree): -460.089111
Enthalpy at 298.15 K (Hartree): -460.088167
Free energy at 298.15 K (Hartree): -460.129621
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1769.6808015121
Atomization energy at 298.15 K (kcal/mol): -1781.449105298
Atomization enthalpy at 298.15 K (kcal/mol): -1792.118013316
Atomization free energy at 298.15 K (kcal/mol): -1640.216282177