Molecule SMILES: C#Cc1cccnc1
Rotational constants A, B, C (GHz): 5.87752, 1.55792, 1.2315
Dipole moment mu (Debye): 1.9198
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 912.7194
Zero-point vibrational energy (Hartree): 0.097476
Internal energy at 0 K (Hartree): -324.3541
Internal energy at 298.15 K (Hartree): -324.347739
Enthalpy at 298.15 K (Hartree): -324.346795
Free energy at 298.15 K (Hartree): -324.38451
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1469.29349823
Atomization energy at 298.15 K (kcal/mol): -1476.857491716
Atomization enthalpy at 298.15 K (kcal/mol): -1483.969051213
Atomization free energy at 298.15 K (kcal/mol): -1381.623588331