Molecule SMILES: C#Cc1cc(ncn1)N
Rotational constants A, B, C (GHz): 3.79916, 1.22094, 0.92432
Dipole moment mu (Debye): 3.6548
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1179.6979
Zero-point vibrational energy (Hartree): 0.102557
Internal energy at 0 K (Hartree): -395.761632
Internal energy at 298.15 K (Hartree): -395.753993
Enthalpy at 298.15 K (Hartree): -395.753049
Free energy at 298.15 K (Hartree): -395.7936
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1523.624482468
Atomization energy at 298.15 K (kcal/mol): -1531.274444687
Atomization enthalpy at 298.15 K (kcal/mol): -1538.97837268
Atomization free energy at 298.15 K (kcal/mol): -1427.188899348