Molecule SMILES: CC1(CCCC1(C)C)C
Rotational constants A, B, C (GHz): 1.74885, 1.72024, 1.39278
Dipole moment mu (Debye): 0.0506
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3546
Electronic spatial extent r2 (Bohr^2): 1201.0869
Zero-point vibrational energy (Hartree): 0.251724
Internal energy at 0 K (Hartree): -353.585713
Internal energy at 298.15 K (Hartree): -353.575252
Enthalpy at 298.15 K (Hartree): -353.574308
Free energy at 298.15 K (Hartree): -353.620097
Heat capacity at 298.15 K (cal/mol K): 41.632
Atomization energy at 0 K (kcal/mol): -2484.842141159
Atomization energy at 298.15 K (kcal/mol): -2502.2743411791
Atomization enthalpy at 298.15 K (kcal/mol): -2517.687217237
Atomization free energy at 298.15 K (kcal/mol): -2303.935689022