Molecule SMILES: OCC1(O)C2CC1OC2
Rotational constants A, B, C (GHz): 3.12547, 1.40925, 1.26948
Dipole moment mu (Debye): 1.9372
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1051.4405
Zero-point vibrational energy (Hartree): 0.16081
Internal energy at 0 K (Hartree): -460.131723
Internal energy at 298.15 K (Hartree): -460.124025
Enthalpy at 298.15 K (Hartree): -460.12308
Free energy at 298.15 K (Hartree): -460.163636
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1791.3022516161
Atomization energy at 298.15 K (kcal/mol): -1803.3579545241
Atomization enthalpy at 298.15 K (kcal/mol): -1814.026235033
Atomization free energy at 298.15 K (kcal/mol): -1661.561000812