Molecule SMILES: OCCC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.31697, 0.94241, 0.88375
Dipole moment mu (Debye): 1.9999
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1318.1408
Zero-point vibrational energy (Hartree): 0.133403
Internal energy at 0 K (Hartree): -458.854145
Internal energy at 298.15 K (Hartree): -458.845778
Enthalpy at 298.15 K (Hartree): -458.844834
Free energy at 298.15 K (Hartree): -458.887815
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1617.4621783281
Atomization energy at 298.15 K (kcal/mol): -1627.320972227
Atomization enthalpy at 298.15 K (kcal/mol): -1636.803888235
Atomization free energy at 298.15 K (kcal/mol): -1502.194422609