Molecule SMILES: Cc1nc(c(o1)N)C#C
Rotational constants A, B, C (GHz): 3.11254, 1.2868, 0.91659
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1223.8018
Zero-point vibrational energy (Hartree): 0.111536
Internal energy at 0 K (Hartree): -416.820548
Internal energy at 298.15 K (Hartree): -416.811743
Enthalpy at 298.15 K (Hartree): -416.810798
Free energy at 298.15 K (Hartree): -416.853858
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1572.523121293
Atomization energy at 298.15 K (kcal/mol): -1580.329960762
Atomization enthalpy at 298.15 K (kcal/mol): -1588.626257251
Atomization free energy at 298.15 K (kcal/mol): -1470.2962576121