Molecule SMILES: CCCCC(CC)C#C
Rotational constants A, B, C (GHz): 3.03846, 0.66636, 0.57423
Dipole moment mu (Debye): 0.5596
Isotropic polarizability alpha (Bohr^3): 95.83
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 2061.4776
Zero-point vibrational energy (Hartree): 0.226121
Internal energy at 0 K (Hartree): -352.340984
Internal energy at 298.15 K (Hartree): -352.329294
Enthalpy at 298.15 K (Hartree): -352.32835
Free energy at 298.15 K (Hartree): -352.378497
Heat capacity at 298.15 K (cal/mol K): 42.097
Atomization energy at 0 K (kcal/mol): -2331.615111012
Atomization energy at 298.15 K (kcal/mol): -2346.4989969831
Atomization enthalpy at 298.15 K (kcal/mol): -2360.725881031
Atomization free energy at 298.15 K (kcal/mol): -2166.043096308