Molecule SMILES: CC12OCC1C21COC1
Rotational constants A, B, C (GHz): 2.85542, 1.4407, 1.1923
Dipole moment mu (Debye): 2.22
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1097.8331
Zero-point vibrational energy (Hartree): 0.158517
Internal energy at 0 K (Hartree): -422.956528
Internal energy at 298.15 K (Hartree): -422.948207
Enthalpy at 298.15 K (Hartree): -422.947263
Free energy at 298.15 K (Hartree): -422.98948
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1818.0416651241
Atomization energy at 298.15 K (kcal/mol): -1829.7070574341
Atomization enthalpy at 298.15 K (kcal/mol): -1840.375965452
Atomization free energy at 298.15 K (kcal/mol): -1689.208419843