Molecule SMILES: C1C2CC3C4CC1C2C34
Rotational constants A, B, C (GHz): 2.61066, 2.21892, 1.71133
Dipole moment mu (Debye): 0.2004
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 901.6102
Zero-point vibrational energy (Hartree): 0.188031
Internal energy at 0 K (Hartree): -349.959685
Internal energy at 298.15 K (Hartree): -349.953487
Enthalpy at 298.15 K (Hartree): -349.952543
Free energy at 298.15 K (Hartree): -349.98987
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -2093.031796649
Atomization energy at 298.15 K (kcal/mol): -2107.8077510721
Atomization enthalpy at 298.15 K (kcal/mol): -2119.6626511
Atomization free energy at 298.15 K (kcal/mol): -1949.6033195371