Molecule SMILES: CC(C)C(C)(C)C(C)C
Rotational constants A, B, C (GHz): 2.05708, 1.17758, 1.05509
Dipole moment mu (Debye): 0.0834
Isotropic polarizability alpha (Bohr^3): 98.31
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 1437.9328
Zero-point vibrational energy (Hartree): 0.272392
Internal energy at 0 K (Hartree): -354.77053
Internal energy at 298.15 K (Hartree): -354.75826
Enthalpy at 298.15 K (Hartree): -354.757316
Free energy at 298.15 K (Hartree): -354.807308
Heat capacity at 298.15 K (cal/mol K): 46.861
Atomization energy at 0 K (kcal/mol): -2600.4738520981
Atomization energy at 298.15 K (kcal/mol): -2618.5479938251
Atomization enthalpy at 298.15 K (kcal/mol): -2635.146861893
Atomization free energy at 298.15 K (kcal/mol): -2407.698694735