Molecule SMILES: CC#CCn1nnnn1
Rotational constants A, B, C (GHz): 4.51798, 0.80646, 0.79046
Dipole moment mu (Debye): 5.264
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1464.5453
Zero-point vibrational energy (Hartree): 0.100078
Internal energy at 0 K (Hartree): -428.966352
Internal energy at 298.15 K (Hartree): -428.957728
Enthalpy at 298.15 K (Hartree): -428.956784
Free energy at 298.15 K (Hartree): -429.003339
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1354.537162346
Atomization energy at 298.15 K (kcal/mol): -1361.567773182
Atomization enthalpy at 298.15 K (kcal/mol): -1369.2717011751
Atomization free energy at 298.15 K (kcal/mol): -1260.634833059