Molecule SMILES: C#Cc1ccncc1N
Rotational constants A, B, C (GHz): 3.0841, 1.49503, 1.00765
Dipole moment mu (Debye): 2.9363
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1106.0065
Zero-point vibrational energy (Hartree): 0.114198
Internal energy at 0 K (Hartree): -379.701425
Internal energy at 298.15 K (Hartree): -379.693707
Enthalpy at 298.15 K (Hartree): -379.692763
Free energy at 298.15 K (Hartree): -379.73331
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1634.448219449
Atomization energy at 298.15 K (kcal/mol): -1642.93778871
Atomization enthalpy at 298.15 K (kcal/mol): -1651.234712708
Atomization free energy at 298.15 K (kcal/mol): -1531.583179115