Molecule SMILES: CCCCC#C
Rotational constants A, B, C (GHz): 14.85379, 1.31677, 1.24669
Dipole moment mu (Debye): 0.835
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 950.8272
Zero-point vibrational energy (Hartree): 0.141225
Internal energy at 0 K (Hartree): -234.474613
Internal energy at 298.15 K (Hartree): -234.466965
Enthalpy at 298.15 K (Hartree): -234.466021
Free energy at 298.15 K (Hartree): -234.506066
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1500.531523759
Atomization energy at 298.15 K (kcal/mol): -1509.952943885
Atomization enthalpy at 298.15 K (kcal/mol): -1518.844746415
Atomization free energy at 298.15 K (kcal/mol): -1398.651045046