Molecule SMILES: OCC1CC11CCCO1
Rotational constants A, B, C (GHz): 4.06606, 0.92602, 0.85085
Dipole moment mu (Debye): 2.4535
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1419.8377
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -424.20967
Internal energy at 298.15 K (Hartree): -424.200513
Enthalpy at 298.15 K (Hartree): -424.199569
Free energy at 298.15 K (Hartree): -424.244546
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -1976.5479284881
Atomization energy at 298.15 K (kcal/mol): -1989.465828762
Atomization enthalpy at 298.15 K (kcal/mol): -2001.32072879
Atomization free energy at 298.15 K (kcal/mol): -1835.5510487511