Molecule SMILES: CCC1(CC1(C)C)CC
Rotational constants A, B, C (GHz): 1.89993, 1.33673, 1.00295
Dipole moment mu (Debye): 0.0688
Isotropic polarizability alpha (Bohr^3): 96.24
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1414.0761
Zero-point vibrational energy (Hartree): 0.249809
Internal energy at 0 K (Hartree): -353.560007
Internal energy at 298.15 K (Hartree): -353.548475
Enthalpy at 298.15 K (Hartree): -353.547531
Free energy at 298.15 K (Hartree): -353.596271
Heat capacity at 298.15 K (cal/mol K): 43.449
Atomization energy at 0 K (kcal/mol): -2468.711394805
Atomization energy at 298.15 K (kcal/mol): -2485.4715326861
Atomization enthalpy at 298.15 K (kcal/mol): -2500.884408744
Atomization free energy at 298.15 K (kcal/mol): -2288.9846595881