Molecule SMILES: CCC1(CC1)C(C)(C)C
Rotational constants A, B, C (GHz): 2.24431, 1.24616, 1.0729
Dipole moment mu (Debye): 0.1974
Isotropic polarizability alpha (Bohr^3): 94.85
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1363.5866
Zero-point vibrational energy (Hartree): 0.250297
Internal energy at 0 K (Hartree): -353.552375
Internal energy at 298.15 K (Hartree): -353.541429
Enthalpy at 298.15 K (Hartree): -353.540485
Free energy at 298.15 K (Hartree): -353.587358
Heat capacity at 298.15 K (cal/mol K): 43.186
Atomization energy at 0 K (kcal/mol): -2463.922246117
Atomization energy at 298.15 K (kcal/mol): -2481.0501042721
Atomization enthalpy at 298.15 K (kcal/mol): -2496.46298033
Atomization free energy at 298.15 K (kcal/mol): -2283.3916718711