Molecule SMILES: C1CC2COC1CCO2
Rotational constants A, B, C (GHz): 2.12794, 1.96789, 1.71904
Dipole moment mu (Debye): 0.9777
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 960.6666
Zero-point vibrational energy (Hartree): 0.186684
Internal energy at 0 K (Hartree): -424.233632
Internal energy at 298.15 K (Hartree): -424.226268
Enthalpy at 298.15 K (Hartree): -424.225324
Free energy at 298.15 K (Hartree): -424.265161
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1991.5842991461
Atomization energy at 298.15 K (kcal/mol): -2005.627323057
Atomization enthalpy at 298.15 K (kcal/mol): -2017.482223085
Atomization free energy at 298.15 K (kcal/mol): -1848.487146786