Molecule SMILES: OC1C2CC11OCOC21
Rotational constants A, B, C (GHz): 3.0601, 1.60013, 1.46614
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 946.2273
Zero-point vibrational energy (Hartree): 0.136603
Internal energy at 0 K (Hartree): -458.866458
Internal energy at 298.15 K (Hartree): -458.859213
Enthalpy at 298.15 K (Hartree): -458.858269
Free energy at 298.15 K (Hartree): -458.898258
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1625.1886966451
Atomization energy at 298.15 K (kcal/mol): -1635.7515556421
Atomization enthalpy at 298.15 K (kcal/mol): -1645.2344716501
Atomization free energy at 298.15 K (kcal/mol): -1508.747499096