Molecule SMILES: CCCCC
Rotational constants A, B, C (GHz): 17.04187, 1.92713, 1.82903
Dipole moment mu (Debye): 0.0603
Isotropic polarizability alpha (Bohr^3): 56.8
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.403
Electronic spatial extent r2 (Bohr^2): 721.0614
Zero-point vibrational energy (Hartree): 0.160138
Internal energy at 0 K (Hartree): -197.629416
Internal energy at 298.15 K (Hartree): -197.622321
Enthalpy at 298.15 K (Hartree): -197.621376
Free energy at 298.15 K (Hartree): -197.659721
Heat capacity at 298.15 K (cal/mol K): 24.552
Atomization energy at 0 K (kcal/mol): -1501.17723052
Atomization energy at 298.15 K (kcal/mol): -1511.833588358
Atomization enthalpy at 298.15 K (kcal/mol): -1521.318386893
Atomization free energy at 298.15 K (kcal/mol): -1394.332528108