Molecule SMILES: Cc1nccn1CC#C
Rotational constants A, B, C (GHz): 2.90018, 1.28605, 1.03211
Dipole moment mu (Debye): 3.4644
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1179.0104
Zero-point vibrational energy (Hartree): 0.135761
Internal energy at 0 K (Hartree): -380.874282
Internal energy at 298.15 K (Hartree): -380.865512
Enthalpy at 298.15 K (Hartree): -380.864568
Free energy at 298.15 K (Hartree): -380.908608
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1742.574922748
Atomization energy at 298.15 K (kcal/mol): -1752.1814580291
Atomization enthalpy at 298.15 K (kcal/mol): -1761.664374037
Atomization free energy at 298.15 K (kcal/mol): -1627.870670111