Molecule SMILES: CCC1(C)CC1(C)CC
Rotational constants A, B, C (GHz): 2.86202, 0.98637, 0.8641
Dipole moment mu (Debye): 0.1147
Isotropic polarizability alpha (Bohr^3): 96.85
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1548.5292
Zero-point vibrational energy (Hartree): 0.249423
Internal energy at 0 K (Hartree): -353.559548
Internal energy at 298.15 K (Hartree): -353.547781
Enthalpy at 298.15 K (Hartree): -353.546836
Free energy at 298.15 K (Hartree): -353.59658
Heat capacity at 298.15 K (cal/mol K): 43.662
Atomization energy at 0 K (kcal/mol): -2468.4233681741
Atomization energy at 298.15 K (kcal/mol): -2485.0360414401
Atomization enthalpy at 298.15 K (kcal/mol): -2500.448289989
Atomization free energy at 298.15 K (kcal/mol): -2289.1785598691