Molecule SMILES: OCC1CC11CCC1O
Rotational constants A, B, C (GHz): 2.84945, 1.02044, 0.92958
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1364.9401
Zero-point vibrational energy (Hartree): 0.181246
Internal energy at 0 K (Hartree): -424.188883
Internal energy at 298.15 K (Hartree): -424.179177
Enthalpy at 298.15 K (Hartree): -424.178233
Free energy at 298.15 K (Hartree): -424.223683
Heat capacity at 298.15 K (cal/mol K): 36.074
Atomization energy at 0 K (kcal/mol): -1963.503898905
Atomization energy at 298.15 K (kcal/mol): -1976.077296738
Atomization enthalpy at 298.15 K (kcal/mol): -1987.932196766
Atomization free energy at 298.15 K (kcal/mol): -1822.459328484