Molecule SMILES: C#CCc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.41736, 1.17943, 0.88624
Dipole moment mu (Debye): 4.0283
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1232.1845
Zero-point vibrational energy (Hartree): 0.113225
Internal energy at 0 K (Hartree): -412.950821
Internal energy at 298.15 K (Hartree): -412.942297
Enthalpy at 298.15 K (Hartree): -412.941353
Free energy at 298.15 K (Hartree): -412.984872
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1493.3954914111
Atomization energy at 298.15 K (kcal/mol): -1501.3780334
Atomization enthalpy at 298.15 K (kcal/mol): -1509.674957398
Atomization free energy at 298.15 K (kcal/mol): -1391.273421733