Molecule SMILES: C#Cc1nc(=O)cno1
Rotational constants A, B, C (GHz): 3.73943, 1.30533, 0.96757
Dipole moment mu (Debye): 3.1033
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1090.0139
Zero-point vibrational energy (Hartree): 0.064585
Internal energy at 0 K (Hartree): -451.495772
Internal energy at 298.15 K (Hartree): -451.48853
Enthalpy at 298.15 K (Hartree): -451.487586
Free energy at 298.15 K (Hartree): -451.528038
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1232.732645374
Atomization energy at 298.15 K (kcal/mol): -1237.965442925
Atomization enthalpy at 298.15 K (kcal/mol): -1243.8903829031
Atomization free energy at 298.15 K (kcal/mol): -1156.336562169