Molecule SMILES: CCn1c(ncn1)C#C
Rotational constants A, B, C (GHz): 2.06809, 1.78168, 1.0206
Dipole moment mu (Debye): 3.225
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1146.3958
Zero-point vibrational energy (Hartree): 0.125065
Internal energy at 0 K (Hartree): -396.928736
Internal energy at 298.15 K (Hartree): -396.920374
Enthalpy at 298.15 K (Hartree): -396.91943
Free energy at 298.15 K (Hartree): -396.962356
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1628.14112649
Atomization energy at 298.15 K (kcal/mol): -1637.11450519
Atomization enthalpy at 298.15 K (kcal/mol): -1646.004425193
Atomization free energy at 298.15 K (kcal/mol): -1519.371226466