Molecule SMILES: C1CCC1
Rotational constants A, B, C (GHz): 10.66107, 10.66107, 6.30452
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 41.83
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3938
Electronic spatial extent r2 (Bohr^2): 268.4432
Zero-point vibrational energy (Hartree): 0.110511
Internal energy at 0 K (Hartree): -157.115484
Internal energy at 298.15 K (Hartree): -157.111322
Enthalpy at 298.15 K (Hartree): -157.110378
Free energy at 298.15 K (Hartree): -157.141657
Heat capacity at 298.15 K (cal/mol K): 14.696
Atomization energy at 0 K (kcal/mol): -1083.213565908
Atomization energy at 298.15 K (kcal/mol): -1091.267016414
Atomization enthalpy at 298.15 K (kcal/mol): -1097.788089942
Atomization free energy at 298.15 K (kcal/mol): -1009.645038257