Molecule SMILES: Cc1c(nno1)C#C
Rotational constants A, B, C (GHz): 3.58008, 1.95665, 1.27522
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 878.0609
Zero-point vibrational energy (Hartree): 0.081884
Internal energy at 0 K (Hartree): -377.477636
Internal energy at 298.15 K (Hartree): -377.470366
Enthalpy at 298.15 K (Hartree): -377.469422
Free energy at 298.15 K (Hartree): -377.509258
Heat capacity at 298.15 K (cal/mol K): 26.051
Atomization energy at 0 K (kcal/mol): -1261.533425947
Atomization energy at 298.15 K (kcal/mol): -1267.63720599
Atomization enthalpy at 298.15 K (kcal/mol): -1274.155769482
Atomization free energy at 298.15 K (kcal/mol): -1180.745407251