Molecule SMILES: C#CCc1nc(co1)N
Rotational constants A, B, C (GHz): 4.93824, 0.91912, 0.85549
Dipole moment mu (Debye): 1.3563
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1335.7665
Zero-point vibrational energy (Hartree): 0.112411
Internal energy at 0 K (Hartree): -416.802999
Internal energy at 298.15 K (Hartree): -416.794518
Enthalpy at 298.15 K (Hartree): -416.793574
Free energy at 298.15 K (Hartree): -416.836929
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1561.510965852
Atomization energy at 298.15 K (kcal/mol): -1569.521118237
Atomization enthalpy at 298.15 K (kcal/mol): -1577.818042235
Atomization free energy at 298.15 K (kcal/mol): -1459.673157751