Molecule SMILES: C#Cc1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 3.06796, 1.29602, 0.91342
Dipole moment mu (Debye): 3.0083
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1185.6588
Zero-point vibrational energy (Hartree): 0.101358
Internal energy at 0 K (Hartree): -432.875703
Internal energy at 298.15 K (Hartree): -432.867273
Enthalpy at 298.15 K (Hartree): -432.866329
Free energy at 298.15 K (Hartree): -432.908345
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1458.529208844
Atomization energy at 298.15 K (kcal/mol): -1465.682183935
Atomization enthalpy at 298.15 K (kcal/mol): -1473.386111928
Atomization free energy at 298.15 K (kcal/mol): -1362.260543118