Molecule SMILES: Cc1nc(no1)C#C
Rotational constants A, B, C (GHz): 7.25153, 1.35159, 1.14739
Dipole moment mu (Debye): 1.7962
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 975.3579
Zero-point vibrational energy (Hartree): 0.082868
Internal energy at 0 K (Hartree): -377.497458
Internal energy at 298.15 K (Hartree): -377.490281
Enthalpy at 298.15 K (Hartree): -377.489337
Free energy at 298.15 K (Hartree): -377.529265
Heat capacity at 298.15 K (cal/mol K): 25.286
Atomization energy at 0 K (kcal/mol): -1273.971909345
Atomization energy at 298.15 K (kcal/mol): -1280.134047725
Atomization enthalpy at 298.15 K (kcal/mol): -1286.652611217
Atomization free energy at 298.15 K (kcal/mol): -1193.299979814