Molecule SMILES: NC(C#C)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.18355, 1.19573, 1.02436
Dipole moment mu (Debye): 3.1051
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1182.5171
Zero-point vibrational energy (Hartree): 0.125694
Internal energy at 0 K (Hartree): -396.919776
Internal energy at 298.15 K (Hartree): -396.911281
Enthalpy at 298.15 K (Hartree): -396.910337
Free energy at 298.15 K (Hartree): -396.953764
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1622.51864585
Atomization energy at 298.15 K (kcal/mol): -1631.408565853
Atomization enthalpy at 298.15 K (kcal/mol): -1640.298485856
Atomization free energy at 298.15 K (kcal/mol): -1513.979669138