Molecule SMILES: C1CCCC1
Rotational constants A, B, C (GHz): 6.46711, 6.46539, 3.72933
Dipole moment mu (Debye): 0.001
Isotropic polarizability alpha (Bohr^3): 52
HOMO energy (Hartree): -0.3078
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3922
Electronic spatial extent r2 (Bohr^2): 414.0869
Zero-point vibrational energy (Hartree): 0.140316
Internal energy at 0 K (Hartree): -196.432825
Internal energy at 298.15 K (Hartree): -196.427608
Enthalpy at 298.15 K (Hartree): -196.426663
Free energy at 298.15 K (Hartree): -196.462198
Heat capacity at 298.15 K (cal/mol K): 18.624
Atomization energy at 0 K (kcal/mol): -1378.157228615
Atomization energy at 298.15 K (kcal/mol): -1388.214942867
Atomization enthalpy at 298.15 K (kcal/mol): -1396.513749392
Atomization free energy at 298.15 K (kcal/mol): -1284.098649587