Molecule SMILES: CCC1(CC2(C1)CC2)C
Rotational constants A, B, C (GHz): 3.36931, 0.97692, 0.91814
Dipole moment mu (Debye): 0.179
Isotropic polarizability alpha (Bohr^3): 93.47
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1455.9406
Zero-point vibrational energy (Hartree): 0.227977
Internal energy at 0 K (Hartree): -352.3431
Internal energy at 298.15 K (Hartree): -352.333165
Enthalpy at 298.15 K (Hartree): -352.33222
Free energy at 298.15 K (Hartree): -352.377724
Heat capacity at 298.15 K (cal/mol K): 38.837
Atomization energy at 0 K (kcal/mol): -2332.942920056
Atomization energy at 298.15 K (kcal/mol): -2348.9280843221
Atomization enthalpy at 298.15 K (kcal/mol): -2363.154340861
Atomization free energy at 298.15 K (kcal/mol): -2165.5580318511