Molecule SMILES: C#CCn1nc(nn1)O
Rotational constants A, B, C (GHz): 4.27286, 1.02062, 0.90978
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1227.4786
Zero-point vibrational energy (Hartree): 0.089304
Internal energy at 0 K (Hartree): -448.869713
Internal energy at 298.15 K (Hartree): -448.861903
Enthalpy at 298.15 K (Hartree): -448.860959
Free energy at 298.15 K (Hartree): -448.90302
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1306.16625859
Atomization energy at 298.15 K (kcal/mol): -1312.819109008
Atomization enthalpy at 298.15 K (kcal/mol): -1319.930040996
Atomization free energy at 298.15 K (kcal/mol): -1216.692260316