Molecule SMILES: CC12CCOC1CCO2
Rotational constants A, B, C (GHz): 2.12665, 1.95613, 1.48171
Dipole moment mu (Debye): 0.6046
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1015.6713
Zero-point vibrational energy (Hartree): 0.184195
Internal energy at 0 K (Hartree): -424.249802
Internal energy at 298.15 K (Hartree): -424.241652
Enthalpy at 298.15 K (Hartree): -424.240708
Free energy at 298.15 K (Hartree): -424.282365
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -2001.7311196761
Atomization energy at 298.15 K (kcal/mol): -2015.280921513
Atomization enthalpy at 298.15 K (kcal/mol): -2027.135821541
Atomization free energy at 298.15 K (kcal/mol): -1859.2828116221