Molecule SMILES: CC(C)CC(C)C
Rotational constants A, B, C (GHz): 4.07049, 1.34846, 1.28363
Dipole moment mu (Debye): 0.0889
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3784
Electronic spatial extent r2 (Bohr^2): 1110.9484
Zero-point vibrational energy (Hartree): 0.216054
Internal energy at 0 K (Hartree): -276.20592
Internal energy at 298.15 K (Hartree): -276.196248
Enthalpy at 298.15 K (Hartree): -276.195304
Free energy at 298.15 K (Hartree): -276.240153
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -2054.557337332
Atomization energy at 298.15 K (kcal/mol): -2068.9291759591
Atomization enthalpy at 298.15 K (kcal/mol): -2081.971323015
Atomization free energy at 298.15 K (kcal/mol): -1905.181329918