Molecule SMILES: OC1CC1C1CCC1
Rotational constants A, B, C (GHz): 4.26947, 1.25908, 1.09553
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1141.4884
Zero-point vibrational energy (Hartree): 0.177436
Internal energy at 0 K (Hartree): -348.973643
Internal energy at 298.15 K (Hartree): -348.96547
Enthalpy at 298.15 K (Hartree): -348.964526
Free energy at 298.15 K (Hartree): -349.006584
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1868.962765456
Atomization energy at 298.15 K (kcal/mol): -1881.609581842
Atomization enthalpy at 298.15 K (kcal/mol): -1892.872113374
Atomization free energy at 298.15 K (kcal/mol): -1736.134797881