Molecule SMILES: CC#CCn1nccn1
Rotational constants A, B, C (GHz): 4.29311, 0.80791, 0.79658
Dipole moment mu (Debye): 0.977
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1502.7653
Zero-point vibrational energy (Hartree): 0.125058
Internal energy at 0 K (Hartree): -396.906428
Internal energy at 298.15 K (Hartree): -396.897623
Enthalpy at 298.15 K (Hartree): -396.896679
Free energy at 298.15 K (Hartree): -396.943571
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1614.142655718
Atomization energy at 298.15 K (kcal/mol): -1622.838047931
Atomization enthalpy at 298.15 K (kcal/mol): -1631.727967934
Atomization free energy at 298.15 K (kcal/mol): -1507.5834699011