Molecule SMILES: CCn1ncc(n1)C#C
Rotational constants A, B, C (GHz): 4.59202, 0.96657, 0.85355
Dipole moment mu (Debye): 1.0539
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1351.9332
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -396.910586
Internal energy at 298.15 K (Hartree): -396.902125
Enthalpy at 298.15 K (Hartree): -396.901181
Free energy at 298.15 K (Hartree): -396.944783
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1616.75183814
Atomization energy at 298.15 K (kcal/mol): -1625.663093449
Atomization enthalpy at 298.15 K (kcal/mol): -1634.553013452
Atomization free energy at 298.15 K (kcal/mol): -1508.344010809