Molecule SMILES: CC#Cc1ncnn1C
Rotational constants A, B, C (GHz): 3.74698, 1.00562, 0.80082
Dipole moment mu (Debye): 3.9111
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1403.6315
Zero-point vibrational energy (Hartree): 0.124832
Internal energy at 0 K (Hartree): -396.939263
Internal energy at 298.15 K (Hartree): -396.930183
Enthalpy at 298.15 K (Hartree): -396.929239
Free energy at 298.15 K (Hartree): -396.975358
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1634.746913733
Atomization energy at 298.15 K (kcal/mol): -1643.2697409711
Atomization enthalpy at 298.15 K (kcal/mol): -1652.159660974
Atomization free energy at 298.15 K (kcal/mol): -1527.5300984841