Molecule SMILES: Cc1c(c(on1)N)C#C
Rotational constants A, B, C (GHz): 2.02452, 1.88345, 0.98231
Dipole moment mu (Debye): 3.0174
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1141.7916
Zero-point vibrational energy (Hartree): 0.111273
Internal energy at 0 K (Hartree): -416.789253
Internal energy at 298.15 K (Hartree): -416.780454
Enthalpy at 298.15 K (Hartree): -416.77951
Free energy at 298.15 K (Hartree): -416.822477
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1552.885227138
Atomization energy at 298.15 K (kcal/mol): -1560.695831661
Atomization enthalpy at 298.15 K (kcal/mol): -1568.992755659
Atomization free energy at 298.15 K (kcal/mol): -1450.604397683