Molecule SMILES: CCc1cnc(o1)C#C
Rotational constants A, B, C (GHz): 3.8734, 1.02061, 0.84646
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1351.4775
Zero-point vibrational energy (Hartree): 0.123669
Internal energy at 0 K (Hartree): -400.757648
Internal energy at 298.15 K (Hartree): -400.749151
Enthalpy at 298.15 K (Hartree): -400.748206
Free energy at 298.15 K (Hartree): -400.791361
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1681.6569765371
Atomization energy at 298.15 K (kcal/mol): -1690.546269031
Atomization enthalpy at 298.15 K (kcal/mol): -1699.435561525
Atomization free energy at 298.15 K (kcal/mol): -1573.305625016