Molecule SMILES: CC#CCn1ccnc1
Rotational constants A, B, C (GHz): 4.52404, 0.78866, 0.73464
Dipole moment mu (Debye): 4.2745
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1567.9989
Zero-point vibrational energy (Hartree): 0.136614
Internal energy at 0 K (Hartree): -380.877795
Internal energy at 298.15 K (Hartree): -380.868803
Enthalpy at 298.15 K (Hartree): -380.867859
Free energy at 298.15 K (Hartree): -380.914482
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1744.779361865
Atomization energy at 298.15 K (kcal/mol): -1754.2465901481
Atomization enthalpy at 298.15 K (kcal/mol): -1763.729506156
Atomization free energy at 298.15 K (kcal/mol): -1631.5566579771