Molecule SMILES: CC(C)(C)C
Rotational constants A, B, C (GHz): 4.4178, 4.41753, 4.41717
Dipole moment mu (Debye): 0.0003
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.3145
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3882
Electronic spatial extent r2 (Bohr^2): 486.2719
Zero-point vibrational energy (Hartree): 0.158836
Internal energy at 0 K (Hartree): -197.632222
Internal energy at 298.15 K (Hartree): -197.625241
Enthalpy at 298.15 K (Hartree): -197.624297
Free energy at 298.15 K (Hartree): -197.661411
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1502.938020774
Atomization energy at 298.15 K (kcal/mol): -1513.665914638
Atomization enthalpy at 298.15 K (kcal/mol): -1523.151340682
Atomization free energy at 298.15 K (kcal/mol): -1395.393018318