Molecule SMILES: Cc1nc(nn1C)C#C
Rotational constants A, B, C (GHz): 3.82703, 1.14601, 0.89179
Dipole moment mu (Debye): 3.735
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1272.8683
Zero-point vibrational energy (Hartree): 0.123613
Internal energy at 0 K (Hartree): -396.933911
Internal energy at 298.15 K (Hartree): -396.924812
Enthalpy at 298.15 K (Hartree): -396.923867
Free energy at 298.15 K (Hartree): -396.969808
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1631.388485565
Atomization energy at 298.15 K (kcal/mol): -1639.899390132
Atomization enthalpy at 298.15 K (kcal/mol): -1648.788682626
Atomization free energy at 298.15 K (kcal/mol): -1524.047423534