Molecule SMILES: CC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 4.64233, 1.96189, 1.78797
Dipole moment mu (Debye): 0.038
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 814.0872
Zero-point vibrational energy (Hartree): 0.171599
Internal energy at 0 K (Hartree): -273.759553
Internal energy at 298.15 K (Hartree): -273.752083
Enthalpy at 298.15 K (Hartree): -273.751139
Free energy at 298.15 K (Hartree): -273.790974
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1775.143267357
Atomization energy at 298.15 K (kcal/mol): -1787.3426698261
Atomization enthalpy at 298.15 K (kcal/mol): -1798.012832862
Atomization free energy at 298.15 K (kcal/mol): -1650.744628179