Molecule SMILES: OC1CC11CC=CCO1
Rotational constants A, B, C (GHz): 3.39031, 1.2914, 1.08788
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1145.6617
Zero-point vibrational energy (Hartree): 0.159281
Internal energy at 0 K (Hartree): -423.008175
Internal energy at 298.15 K (Hartree): -422.999974
Enthalpy at 298.15 K (Hartree): -422.99903
Free energy at 298.15 K (Hartree): -423.040667
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1850.4506224471
Atomization energy at 298.15 K (kcal/mol): -1862.1913158371
Atomization enthalpy at 298.15 K (kcal/mol): -1872.860223855
Atomization free energy at 298.15 K (kcal/mol): -1721.3287230261