Molecule SMILES: C#CC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.91747, 1.48988, 1.39392
Dipole moment mu (Debye): 2.2283
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 955.7485
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -363.522117
Internal energy at 298.15 K (Hartree): -363.515477
Enthalpy at 298.15 K (Hartree): -363.514532
Free energy at 298.15 K (Hartree): -363.552896
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1670.535007021
Atomization energy at 298.15 K (kcal/mol): -1680.5902112371
Atomization enthalpy at 298.15 K (kcal/mol): -1689.479503731
Atomization free energy at 298.15 K (kcal/mol): -1560.598567766