Molecule SMILES: C#Cc1cc(cnc1)N
Rotational constants A, B, C (GHz): 3.51393, 1.20954, 0.90051
Dipole moment mu (Debye): 3.1723
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1221.4211
Zero-point vibrational energy (Hartree): 0.114077
Internal energy at 0 K (Hartree): -379.699011
Internal energy at 298.15 K (Hartree): -379.691223
Enthalpy at 298.15 K (Hartree): -379.690279
Free energy at 298.15 K (Hartree): -379.73103
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1632.933412723
Atomization energy at 298.15 K (kcal/mol): -1641.379056354
Atomization enthalpy at 298.15 K (kcal/mol): -1649.675980352
Atomization free energy at 298.15 K (kcal/mol): -1530.152458595