Molecule SMILES: CC1OCC1CCO
Rotational constants A, B, C (GHz): 3.90353, 1.08106, 0.92481
Dipole moment mu (Debye): 2.2969
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1281.1142
Zero-point vibrational energy (Hartree): 0.176035
Internal energy at 0 K (Hartree): -386.117378
Internal energy at 298.15 K (Hartree): -386.108183
Enthalpy at 298.15 K (Hartree): -386.107239
Free energy at 298.15 K (Hartree): -386.151995
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -1822.481918808
Atomization energy at 298.15 K (kcal/mol): -1834.486793487
Atomization enthalpy at 298.15 K (kcal/mol): -1845.749325019
Atomization free energy at 298.15 K (kcal/mol): -1690.449632645