Molecule SMILES: CC1(CCC12CCC2)C
Rotational constants A, B, C (GHz): 2.44178, 1.32923, 1.27876
Dipole moment mu (Debye): 0.0557
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1215.7353
Zero-point vibrational energy (Hartree): 0.228879
Internal energy at 0 K (Hartree): -352.345992
Internal energy at 298.15 K (Hartree): -352.336536
Enthalpy at 298.15 K (Hartree): -352.335592
Free energy at 298.15 K (Hartree): -352.379441
Heat capacity at 298.15 K (cal/mol K): 37.825
Atomization energy at 0 K (kcal/mol): -2334.7576760841
Atomization energy at 298.15 K (kcal/mol): -2351.0434171611
Atomization enthalpy at 298.15 K (kcal/mol): -2365.270301209
Atomization free energy at 298.15 K (kcal/mol): -2166.635464804