Molecule SMILES: C#Cc1c(cc(o1)N)N
Rotational constants A, B, C (GHz): 2.86596, 1.33252, 0.91138
Dipole moment mu (Debye): 3.1718
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1212.7344
Zero-point vibrational energy (Hartree): 0.112209
Internal energy at 0 K (Hartree): -416.80437
Internal energy at 298.15 K (Hartree): -416.795546
Enthalpy at 298.15 K (Hartree): -416.794601
Free energy at 298.15 K (Hartree): -416.837322
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1562.371280691
Atomization energy at 298.15 K (kcal/mol): -1570.166197489
Atomization enthalpy at 298.15 K (kcal/mol): -1578.462493978
Atomization free energy at 298.15 K (kcal/mol): -1459.919768788