Molecule SMILES: C#Cc1ncc(o1)N
Rotational constants A, B, C (GHz): 6.34086, 1.42341, 1.16385
Dipole moment mu (Debye): 3.3544
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 949.423
Zero-point vibrational energy (Hartree): 0.084005
Internal energy at 0 K (Hartree): -377.516234
Internal energy at 298.15 K (Hartree): -377.509194
Enthalpy at 298.15 K (Hartree): -377.50825
Free energy at 298.15 K (Hartree): -377.547289
Heat capacity at 298.15 K (cal/mol K): 26.186
Atomization energy at 0 K (kcal/mol): -1285.754018329
Atomization energy at 298.15 K (kcal/mol): -1292.002125442
Atomization enthalpy at 298.15 K (kcal/mol): -1298.520688934
Atomization free energy at 298.15 K (kcal/mol): -1204.61020203