Molecule SMILES: C#CCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.26809, 1.19736, 1.11731
Dipole moment mu (Debye): 0.5751
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1116.6405
Zero-point vibrational energy (Hartree): 0.134497
Internal energy at 0 K (Hartree): -347.404279
Internal energy at 298.15 K (Hartree): -347.396717
Enthalpy at 298.15 K (Hartree): -347.395773
Free energy at 298.15 K (Hartree): -347.436608
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1745.194772823
Atomization energy at 298.15 K (kcal/mol): -1755.5605939941
Atomization enthalpy at 298.15 K (kcal/mol): -1765.043510002
Atomization free energy at 298.15 K (kcal/mol): -1629.853598551