Molecule SMILES: Cn1cncc1CC#C
Rotational constants A, B, C (GHz): 3.09656, 1.24971, 1.00458
Dipole moment mu (Debye): 3.6237
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1188.0736
Zero-point vibrational energy (Hartree): 0.136341
Internal energy at 0 K (Hartree): -380.873422
Internal energy at 298.15 K (Hartree): -380.864718
Enthalpy at 298.15 K (Hartree): -380.863774
Free energy at 298.15 K (Hartree): -380.907186
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1742.035265008
Atomization energy at 298.15 K (kcal/mol): -1751.683215883
Atomization enthalpy at 298.15 K (kcal/mol): -1761.166131891
Atomization free energy at 298.15 K (kcal/mol): -1626.978352313