Molecule SMILES: C1C2OC11COCOC21
Rotational constants A, B, C (GHz): 3.21301, 1.75401, 1.43492
Dipole moment mu (Debye): 0.6081
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 917.2992
Zero-point vibrational energy (Hartree): 0.137739
Internal energy at 0 K (Hartree): -458.871838
Internal energy at 298.15 K (Hartree): -458.865349
Enthalpy at 298.15 K (Hartree): -458.864405
Free energy at 298.15 K (Hartree): -458.902415
Heat capacity at 298.15 K (cal/mol K): 26.894
Atomization energy at 0 K (kcal/mol): -1628.5646950651
Atomization energy at 298.15 K (kcal/mol): -1639.6019508661
Atomization enthalpy at 298.15 K (kcal/mol): -1649.084866874
Atomization free energy at 298.15 K (kcal/mol): -1511.3560540091