Molecule SMILES: C#CCn1c(ncn1)N
Rotational constants A, B, C (GHz): 3.29151, 1.3317, 1.04293
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1110.1855
Zero-point vibrational energy (Hartree): 0.114067
Internal energy at 0 K (Hartree): -412.975464
Internal energy at 298.15 K (Hartree): -412.967293
Enthalpy at 298.15 K (Hartree): -412.966349
Free energy at 298.15 K (Hartree): -413.008624
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1508.859195698
Atomization energy at 298.15 K (kcal/mol): -1517.063248364
Atomization enthalpy at 298.15 K (kcal/mol): -1525.360172362
Atomization free energy at 298.15 K (kcal/mol): -1406.178015501