Molecule SMILES: C#Cc1c(c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 3.33545, 1.27835, 0.92732
Dipole moment mu (Debye): 1.4106
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1203.2267
Zero-point vibrational energy (Hartree): 0.124584
Internal energy at 0 K (Hartree): -396.927373
Internal energy at 298.15 K (Hartree): -396.917973
Enthalpy at 298.15 K (Hartree): -396.917029
Free energy at 298.15 K (Hartree): -396.961119
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1627.285831723
Atomization energy at 298.15 K (kcal/mol): -1635.6078560811
Atomization enthalpy at 298.15 K (kcal/mol): -1644.497776084
Atomization free energy at 298.15 K (kcal/mol): -1518.594997833