Molecule SMILES: CC1CC1CC1CCC1
Rotational constants A, B, C (GHz): 3.90446, 0.76751, 0.71292
Dipole moment mu (Debye): 0.1804
Isotropic polarizability alpha (Bohr^3): 93.43
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3463
Electronic spatial extent r2 (Bohr^2): 1726.4119
Zero-point vibrational energy (Hartree): 0.229382
Internal energy at 0 K (Hartree): -352.338189
Internal energy at 298.15 K (Hartree): -352.328385
Enthalpy at 298.15 K (Hartree): -352.327441
Free energy at 298.15 K (Hartree): -352.373669
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -2329.861223357
Atomization energy at 298.15 K (kcal/mol): -2345.9285913021
Atomization enthalpy at 298.15 K (kcal/mol): -2360.15547535
Atomization free energy at 298.15 K (kcal/mol): -2163.0134828561