Molecule SMILES: Cc1c(onc1N)C#C
Rotational constants A, B, C (GHz): 3.3259, 1.29592, 0.93909
Dipole moment mu (Debye): 3.5534
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1183.7497
Zero-point vibrational energy (Hartree): 0.111622
Internal energy at 0 K (Hartree): -416.779686
Internal energy at 298.15 K (Hartree): -416.771004
Enthalpy at 298.15 K (Hartree): -416.77006
Free energy at 298.15 K (Hartree): -416.812842
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1546.8818485351
Atomization energy at 298.15 K (kcal/mol): -1554.765871611
Atomization enthalpy at 298.15 K (kcal/mol): -1563.062795609
Atomization free energy at 298.15 K (kcal/mol): -1444.558348468