Molecule SMILES: CC12OCC1C1OCC21
Rotational constants A, B, C (GHz): 2.82211, 1.73468, 1.50158
Dipole moment mu (Debye): 2.1336
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 964.2602
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -422.967255
Internal energy at 298.15 K (Hartree): -422.959792
Enthalpy at 298.15 K (Hartree): -422.958848
Free energy at 298.15 K (Hartree): -422.998864
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1824.7729541671
Atomization energy at 298.15 K (kcal/mol): -1836.976749199
Atomization enthalpy at 298.15 K (kcal/mol): -1847.645657217
Atomization free energy at 298.15 K (kcal/mol): -1695.0969642991