Molecule SMILES: OC1C2OC3CC3OC12
Rotational constants A, B, C (GHz): 3.14321, 1.57387, 1.47352
Dipole moment mu (Debye): 2.8217
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 947.7194
Zero-point vibrational energy (Hartree): 0.136269
Internal energy at 0 K (Hartree): -458.899285
Internal energy at 298.15 K (Hartree): -458.892081
Enthalpy at 298.15 K (Hartree): -458.891137
Free energy at 298.15 K (Hartree): -458.930788
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1645.7879345881
Atomization energy at 298.15 K (kcal/mol): -1656.3765214541
Atomization enthalpy at 298.15 K (kcal/mol): -1665.859437462
Atomization free energy at 298.15 K (kcal/mol): -1529.160366866