Molecule SMILES: OC1CCC11CCOC1
Rotational constants A, B, C (GHz): 2.82412, 1.25958, 1.15564
Dipole moment mu (Debye): 2.25
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1171.9108
Zero-point vibrational energy (Hartree): 0.183622
Internal energy at 0 K (Hartree): -424.216738
Internal energy at 298.15 K (Hartree): -424.208115
Enthalpy at 298.15 K (Hartree): -424.207171
Free energy at 298.15 K (Hartree): -424.250561
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1980.9831621001
Atomization energy at 298.15 K (kcal/mol): -1994.2361521801
Atomization enthalpy at 298.15 K (kcal/mol): -2006.091052208
Atomization free energy at 298.15 K (kcal/mol): -1839.325515386