Molecule SMILES: CC1(CC2(C1)CCC2)C
Rotational constants A, B, C (GHz): 3.41433, 1.06967, 0.97393
Dipole moment mu (Debye): 0.0261
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1378.1674
Zero-point vibrational energy (Hartree): 0.22837
Internal energy at 0 K (Hartree): -352.347871
Internal energy at 298.15 K (Hartree): -352.338308
Enthalpy at 298.15 K (Hartree): -352.337364
Free energy at 298.15 K (Hartree): -352.38185
Heat capacity at 298.15 K (cal/mol K): 37.911
Atomization energy at 0 K (kcal/mol): -2335.936765495
Atomization energy at 298.15 K (kcal/mol): -2352.1553631091
Atomization enthalpy at 298.15 K (kcal/mol): -2366.382247157
Atomization free energy at 298.15 K (kcal/mol): -2168.147133985