Molecule SMILES: CC#CCc1c[nH]nc1
Rotational constants A, B, C (GHz): 4.51903, 0.76967, 0.69427
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1618.6047
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -380.868074
Internal energy at 298.15 K (Hartree): -380.858981
Enthalpy at 298.15 K (Hartree): -380.858037
Free energy at 298.15 K (Hartree): -380.904902
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1738.679346876
Atomization energy at 298.15 K (kcal/mol): -1748.0831967501
Atomization enthalpy at 298.15 K (kcal/mol): -1757.566112758
Atomization free energy at 298.15 K (kcal/mol): -1625.5451217571