Molecule SMILES: CCCCC(C)C
Rotational constants A, B, C (GHz): 6.08497, 0.99017, 0.90107
Dipole moment mu (Debye): 0.0577
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3858
Electronic spatial extent r2 (Bohr^2): 1383.4554
Zero-point vibrational energy (Hartree): 0.216412
Internal energy at 0 K (Hartree): -276.206257
Internal energy at 298.15 K (Hartree): -276.196497
Enthalpy at 298.15 K (Hartree): -276.195553
Free energy at 298.15 K (Hartree): -276.240836
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -2054.768807865
Atomization energy at 298.15 K (kcal/mol): -2069.0854257001
Atomization enthalpy at 298.15 K (kcal/mol): -2082.127572756
Atomization free energy at 298.15 K (kcal/mol): -1905.609918565