Molecule SMILES: COC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.15177, 1.32994, 1.25092
Dipole moment mu (Debye): 2.5041
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1124.3389
Zero-point vibrational energy (Hartree): 0.184691
Internal energy at 0 K (Hartree): -424.224323
Internal energy at 298.15 K (Hartree): -424.216375
Enthalpy at 298.15 K (Hartree): -424.215431
Free energy at 298.15 K (Hartree): -424.256908
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1985.7428178651
Atomization energy at 298.15 K (kcal/mol): -1999.4193765201
Atomization enthalpy at 298.15 K (kcal/mol): -2011.274276548
Atomization free energy at 298.15 K (kcal/mol): -1843.308315009