Molecule SMILES: CC(C)CCC(C)(C)C
Rotational constants A, B, C (GHz): 2.80013, 0.72277, 0.67669
Dipole moment mu (Debye): 0.0584
Isotropic polarizability alpha (Bohr^3): 99.83
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3692
Electronic spatial extent r2 (Bohr^2): 1924.5764
Zero-point vibrational energy (Hartree): 0.272207
Internal energy at 0 K (Hartree): -354.782413
Internal energy at 298.15 K (Hartree): -354.770115
Enthalpy at 298.15 K (Hartree): -354.769171
Free energy at 298.15 K (Hartree): -354.819941
Heat capacity at 298.15 K (cal/mol K): 46.19
Atomization energy at 0 K (kcal/mol): -2607.9305415451
Atomization energy at 298.15 K (kcal/mol): -2625.9871130201
Atomization enthalpy at 298.15 K (kcal/mol): -2642.585981088
Atomization free energy at 298.15 K (kcal/mol): -2415.626015932