Molecule SMILES: C#Cc1c(noc1N)N
Rotational constants A, B, C (GHz): 2.08615, 1.88587, 0.99201
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1107.2472
Zero-point vibrational energy (Hartree): 0.100727
Internal energy at 0 K (Hartree): -432.839973
Internal energy at 298.15 K (Hartree): -432.831474
Enthalpy at 298.15 K (Hartree): -432.83053
Free energy at 298.15 K (Hartree): -432.872637
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1436.108312274
Atomization energy at 298.15 K (kcal/mol): -1443.217989244
Atomization enthalpy at 298.15 K (kcal/mol): -1450.921917237
Atomization free energy at 298.15 K (kcal/mol): -1339.853451746