Molecule SMILES: CCC(C)(C)CC(C)C
Rotational constants A, B, C (GHz): 2.77153, 0.82639, 0.77287
Dipole moment mu (Debye): 0.0914
Isotropic polarizability alpha (Bohr^3): 99.32
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3625
Electronic spatial extent r2 (Bohr^2): 1742.5021
Zero-point vibrational energy (Hartree): 0.272676
Internal energy at 0 K (Hartree): -354.775601
Internal energy at 298.15 K (Hartree): -354.763443
Enthalpy at 298.15 K (Hartree): -354.762499
Free energy at 298.15 K (Hartree): -354.81242
Heat capacity at 298.15 K (cal/mol K): 46.063
Atomization energy at 0 K (kcal/mol): -2603.655950237
Atomization energy at 298.15 K (kcal/mol): -2621.8003729721
Atomization enthalpy at 298.15 K (kcal/mol): -2638.39924104
Atomization free energy at 298.15 K (kcal/mol): -2410.906520743