Molecule SMILES: Cn1c(c(nn1)C#C)N
Rotational constants A, B, C (GHz): 3.50993, 1.31432, 0.96345
Dipole moment mu (Debye): 5.6757
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1163.2451
Zero-point vibrational energy (Hartree): 0.112445
Internal energy at 0 K (Hartree): -412.957021
Internal energy at 298.15 K (Hartree): -412.948292
Enthalpy at 298.15 K (Hartree): -412.947348
Free energy at 298.15 K (Hartree): -412.990296
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1497.286047211
Atomization energy at 298.15 K (kcal/mol): -1505.139949855
Atomization enthalpy at 298.15 K (kcal/mol): -1513.436873853
Atomization free energy at 298.15 K (kcal/mol): -1394.677030549