Molecule SMILES: CC(C)CC(C)C(C)C
Rotational constants A, B, C (GHz): 2.53826, 0.801, 0.71995
Dipole moment mu (Debye): 0.0549
Isotropic polarizability alpha (Bohr^3): 99.66
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.372
Electronic spatial extent r2 (Bohr^2): 1827.8755
Zero-point vibrational energy (Hartree): 0.27259
Internal energy at 0 K (Hartree): -354.778376
Internal energy at 298.15 K (Hartree): -354.766043
Enthalpy at 298.15 K (Hartree): -354.765099
Free energy at 298.15 K (Hartree): -354.816873
Heat capacity at 298.15 K (cal/mol K): 45.786
Atomization energy at 0 K (kcal/mol): -2605.397287712
Atomization energy at 298.15 K (kcal/mol): -2623.4318963721
Atomization enthalpy at 298.15 K (kcal/mol): -2640.03076444
Atomization free energy at 298.15 K (kcal/mol): -2413.70081832