Molecule SMILES: O=C1CCC11CCO1
Rotational constants A, B, C (GHz): 3.50163, 1.88011, 1.53775
Dipole moment mu (Debye): 3.2576
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 866.3551
Zero-point vibrational energy (Hartree): 0.129851
Internal energy at 0 K (Hartree): -383.725911
Internal energy at 298.15 K (Hartree): -383.71852
Enthalpy at 298.15 K (Hartree): -383.717576
Free energy at 298.15 K (Hartree): -383.758264
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1577.5180929331
Atomization energy at 298.15 K (kcal/mol): -1587.100782872
Atomization enthalpy at 298.15 K (kcal/mol): -1595.991330384
Atomization free energy at 298.15 K (kcal/mol): -1470.807049938