Molecule SMILES: CC1CC1
Rotational constants A, B, C (GHz): 15.61472, 6.31363, 5.54514
Dipole moment mu (Debye): 0.1136
Isotropic polarizability alpha (Bohr^3): 41.96
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.1012
HOMO-LUMO gap (Hartree): 0.3738
Electronic spatial extent r2 (Bohr^2): 298.6061
Zero-point vibrational energy (Hartree): 0.109284
Internal energy at 0 K (Hartree): -157.116735
Internal energy at 298.15 K (Hartree): -157.11209
Enthalpy at 298.15 K (Hartree): -157.111146
Free energy at 298.15 K (Hartree): -157.143262
Heat capacity at 298.15 K (cal/mol K): 16.49
Atomization energy at 0 K (kcal/mol): -1083.998579667
Atomization energy at 298.15 K (kcal/mol): -1091.748943326
Atomization enthalpy at 298.15 K (kcal/mol): -1098.270016854
Atomization free energy at 298.15 K (kcal/mol): -1010.652190202