Molecule SMILES: C#Cc1cc([nH]c1N)N
Rotational constants A, B, C (GHz): 3.16614, 1.21348, 0.88244
Dipole moment mu (Debye): 2.074
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1259.9808
Zero-point vibrational energy (Hartree): 0.124774
Internal energy at 0 K (Hartree): -396.930292
Internal energy at 298.15 K (Hartree): -396.921094
Enthalpy at 298.15 K (Hartree): -396.92015
Free energy at 298.15 K (Hartree): -396.963819
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1629.117530494
Atomization energy at 298.15 K (kcal/mol): -1637.56631167
Atomization enthalpy at 298.15 K (kcal/mol): -1646.456231673
Atomization free energy at 298.15 K (kcal/mol): -1520.289272133