Molecule SMILES: Cc1c(ncn1C)C#C
Rotational constants A, B, C (GHz): 3.32444, 1.3005, 0.94589
Dipole moment mu (Debye): 4.7048
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1215.2337
Zero-point vibrational energy (Hartree): 0.135393
Internal energy at 0 K (Hartree): -380.887831
Internal energy at 298.15 K (Hartree): -380.878742
Enthalpy at 298.15 K (Hartree): -380.877798
Free energy at 298.15 K (Hartree): -380.921591
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1751.077042189
Atomization energy at 298.15 K (kcal/mol): -1760.483402099
Atomization enthalpy at 298.15 K (kcal/mol): -1769.966318107
Atomization free energy at 298.15 K (kcal/mol): -1636.017619458