Molecule SMILES: CC(C)(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.30715, 1.64874, 1.64873
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3632
Electronic spatial extent r2 (Bohr^2): 1076.0225
Zero-point vibrational energy (Hartree): 0.243736
Internal energy at 0 K (Hartree): -315.485896
Internal energy at 298.15 K (Hartree): -315.475287
Enthalpy at 298.15 K (Hartree): -315.474343
Free energy at 298.15 K (Hartree): -315.519483
Heat capacity at 298.15 K (cal/mol K): 42.103
Atomization energy at 0 K (kcal/mol): -2326.0541262541
Atomization energy at 298.15 K (kcal/mol): -2342.504274689
Atomization enthalpy at 298.15 K (kcal/mol): -2357.324782251
Atomization free energy at 298.15 K (kcal/mol): -2153.774667849