Molecule SMILES: C#CCc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.29951, 1.18142, 0.89066
Dipole moment mu (Debye): 2.4898
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1248.6582
Zero-point vibrational energy (Hartree): 0.125143
Internal energy at 0 K (Hartree): -396.931893
Internal energy at 298.15 K (Hartree): -396.923157
Enthalpy at 298.15 K (Hartree): -396.922212
Free energy at 298.15 K (Hartree): -396.965953
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1630.122172403
Atomization energy at 298.15 K (kcal/mol): -1638.8608627371
Atomization enthalpy at 298.15 K (kcal/mol): -1647.750155231
Atomization free energy at 298.15 K (kcal/mol): -1521.6283763391