Molecule SMILES: CC1OCCC11CCO1
Rotational constants A, B, C (GHz): 2.55276, 1.52214, 1.1696
Dipole moment mu (Debye): 2.0197
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1136.6656
Zero-point vibrational energy (Hartree): 0.182991
Internal energy at 0 K (Hartree): -424.219451
Internal energy at 298.15 K (Hartree): -424.210801
Enthalpy at 298.15 K (Hartree): -424.209857
Free energy at 298.15 K (Hartree): -424.254257
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1982.6855940171
Atomization energy at 298.15 K (kcal/mol): -1995.9216413541
Atomization enthalpy at 298.15 K (kcal/mol): -2007.776541382
Atomization free energy at 298.15 K (kcal/mol): -1841.64478865