Molecule SMILES: CC#Cc1c(nno1)N
Rotational constants A, B, C (GHz): 3.65729, 0.97902, 0.77661
Dipole moment mu (Debye): 5.1416
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1404.7837
Zero-point vibrational energy (Hartree): 0.100037
Internal energy at 0 K (Hartree): -432.824645
Internal energy at 298.15 K (Hartree): -432.815908
Enthalpy at 298.15 K (Hartree): -432.814964
Free energy at 298.15 K (Hartree): -432.85974
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1426.489854322
Atomization energy at 298.15 K (kcal/mol): -1433.45018415
Atomization enthalpy at 298.15 K (kcal/mol): -1441.154112143
Atomization free energy at 298.15 K (kcal/mol): -1331.7604681731