Molecule SMILES: CCC(C)(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.1213, 1.15553, 1.11605
Dipole moment mu (Debye): 0.0503
Isotropic polarizability alpha (Bohr^3): 98.05
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3606
Electronic spatial extent r2 (Bohr^2): 1411.8473
Zero-point vibrational energy (Hartree): 0.27251
Internal energy at 0 K (Hartree): -354.769362
Internal energy at 298.15 K (Hartree): -354.757493
Enthalpy at 298.15 K (Hartree): -354.756549
Free energy at 298.15 K (Hartree): -354.804625
Heat capacity at 298.15 K (cal/mol K): 46.969
Atomization energy at 0 K (kcal/mol): -2599.740921586
Atomization energy at 298.15 K (kcal/mol): -2618.0666944221
Atomization enthalpy at 298.15 K (kcal/mol): -2634.66556249
Atomization free energy at 298.15 K (kcal/mol): -2406.015088088