Molecule SMILES: C#Cc1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.43971, 1.30138, 0.94713
Dipole moment mu (Debye): 3.8023
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1155.0681
Zero-point vibrational energy (Hartree): 0.101024
Internal energy at 0 K (Hartree): -432.825223
Internal energy at 298.15 K (Hartree): -432.816809
Enthalpy at 298.15 K (Hartree): -432.815865
Free energy at 298.15 K (Hartree): -432.857949
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1426.852554524
Atomization energy at 298.15 K (kcal/mol): -1434.015569759
Atomization enthalpy at 298.15 K (kcal/mol): -1441.719497752
Atomization free energy at 298.15 K (kcal/mol): -1330.636599554