Molecule SMILES: OC1CCCCC=C1
Rotational constants A, B, C (GHz): 3.13383, 1.76053, 1.22033
Dipole moment mu (Debye): 1.3813
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1021.0319
Zero-point vibrational energy (Hartree): 0.178868
Internal energy at 0 K (Hartree): -349.015694
Internal energy at 298.15 K (Hartree): -349.007872
Enthalpy at 298.15 K (Hartree): -349.006928
Free energy at 298.15 K (Hartree): -349.047567
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1895.350146415
Atomization energy at 298.15 K (kcal/mol): -1908.21721846
Atomization enthalpy at 298.15 K (kcal/mol): -1919.479749992
Atomization free energy at 298.15 K (kcal/mol): -1761.851999228