Molecule SMILES: C#CCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.9213, 1.19816, 1.12486
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1083.937
Zero-point vibrational energy (Hartree): 0.122985
Internal energy at 0 K (Hartree): -363.450385
Internal energy at 298.15 K (Hartree): -363.442959
Enthalpy at 298.15 K (Hartree): -363.442014
Free energy at 298.15 K (Hartree): -363.482606
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1625.522531433
Atomization energy at 298.15 K (kcal/mol): -1635.0845135751
Atomization enthalpy at 298.15 K (kcal/mol): -1643.973806069
Atomization free energy at 298.15 K (kcal/mol): -1516.490960156