Molecule SMILES: C1OC2COC1CCC2
Rotational constants A, B, C (GHz): 2.13768, 1.97282, 1.7118
Dipole moment mu (Debye): 0.4706
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 961.5262
Zero-point vibrational energy (Hartree): 0.18667
Internal energy at 0 K (Hartree): -424.234685
Internal energy at 298.15 K (Hartree): -424.227381
Enthalpy at 298.15 K (Hartree): -424.226437
Free energy at 298.15 K (Hartree): -424.266027
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1992.2450661231
Atomization energy at 298.15 K (kcal/mol): -2006.325740574
Atomization enthalpy at 298.15 K (kcal/mol): -2018.180640602
Atomization free energy at 298.15 K (kcal/mol): -1849.0305695801