Molecule SMILES: CCC(CC)C(C)(C)C
Rotational constants A, B, C (GHz): 1.68367, 1.26171, 0.91291
Dipole moment mu (Debye): 0.0886
Isotropic polarizability alpha (Bohr^3): 98.79
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.368
Electronic spatial extent r2 (Bohr^2): 1541.4045
Zero-point vibrational energy (Hartree): 0.272743
Internal energy at 0 K (Hartree): -354.772259
Internal energy at 298.15 K (Hartree): -354.760136
Enthalpy at 298.15 K (Hartree): -354.759192
Free energy at 298.15 K (Hartree): -354.808837
Heat capacity at 298.15 K (cal/mol K): 46.116
Atomization energy at 0 K (kcal/mol): -2601.5588151591
Atomization energy at 298.15 K (kcal/mol): -2619.7252007091
Atomization enthalpy at 298.15 K (kcal/mol): -2636.324068777
Atomization free energy at 298.15 K (kcal/mol): -2408.658155996