Molecule SMILES: C#CCn1nc(nn1)N
Rotational constants A, B, C (GHz): 4.19845, 1.02299, 0.90686
Dipole moment mu (Debye): 2.3711
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1251.6501
Zero-point vibrational energy (Hartree): 0.101544
Internal energy at 0 K (Hartree): -428.994063
Internal energy at 298.15 K (Hartree): -428.98591
Enthalpy at 298.15 K (Hartree): -428.984965
Free energy at 298.15 K (Hartree): -429.027577
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1371.926064245
Atomization energy at 298.15 K (kcal/mol): -1379.25223182
Atomization enthalpy at 298.15 K (kcal/mol): -1386.955532304
Atomization free energy at 298.15 K (kcal/mol): -1275.844396201