Molecule SMILES: OCC1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.43958, 1.20851, 0.93169
Dipole moment mu (Debye): 2.4107
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1312.8968
Zero-point vibrational energy (Hartree): 0.181526
Internal energy at 0 K (Hartree): -424.190935
Internal energy at 298.15 K (Hartree): -424.181424
Enthalpy at 298.15 K (Hartree): -424.18048
Free energy at 298.15 K (Hartree): -424.225391
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1964.7915473731
Atomization energy at 298.15 K (kcal/mol): -1977.487309461
Atomization enthalpy at 298.15 K (kcal/mol): -1989.342209489
Atomization free energy at 298.15 K (kcal/mol): -1823.531113856