Molecule SMILES: C#CCN=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 3.73625, 1.20234, 0.95679
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1154.5457
Zero-point vibrational energy (Hartree): 0.1007
Internal energy at 0 K (Hartree): -428.972089
Internal energy at 298.15 K (Hartree): -428.963865
Enthalpy at 298.15 K (Hartree): -428.962921
Free energy at 298.15 K (Hartree): -429.005341
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1358.137181479
Atomization energy at 298.15 K (kcal/mol): -1365.418795915
Atomization enthalpy at 298.15 K (kcal/mol): -1373.122723908
Atomization free energy at 298.15 K (kcal/mol): -1261.891106077