Molecule SMILES: C1C2COCCOCC12
Rotational constants A, B, C (GHz): 2.33179, 1.7535, 1.20019
Dipole moment mu (Debye): 1.5674
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1090.9456
Zero-point vibrational energy (Hartree): 0.185241
Internal energy at 0 K (Hartree): -424.196381
Internal energy at 298.15 K (Hartree): -424.188505
Enthalpy at 298.15 K (Hartree): -424.187561
Free energy at 298.15 K (Hartree): -424.228499
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1968.208961387
Atomization energy at 298.15 K (kcal/mol): -1981.9307006901
Atomization enthalpy at 298.15 K (kcal/mol): -1993.785600718
Atomization free energy at 298.15 K (kcal/mol): -1825.481411828