Molecule SMILES: CCCC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.67109, 0.83078, 0.78211
Dipole moment mu (Debye): 0.099
Isotropic polarizability alpha (Bohr^3): 96.2
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1708.8941
Zero-point vibrational energy (Hartree): 0.250363
Internal energy at 0 K (Hartree): -353.560529
Internal energy at 298.15 K (Hartree): -353.549197
Enthalpy at 298.15 K (Hartree): -353.548253
Free energy at 298.15 K (Hartree): -353.597092
Heat capacity at 298.15 K (cal/mol K): 42.439
Atomization energy at 0 K (kcal/mol): -2469.038954503
Atomization energy at 298.15 K (kcal/mol): -2485.9245941841
Atomization enthalpy at 298.15 K (kcal/mol): -2501.337470242
Atomization free energy at 298.15 K (kcal/mol): -2289.499844477