Molecule SMILES: C#CC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 4.27238, 1.24761, 1.04248
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1108.5616
Zero-point vibrational energy (Hartree): 0.113849
Internal energy at 0 K (Hartree): -379.632891
Internal energy at 298.15 K (Hartree): -379.625521
Enthalpy at 298.15 K (Hartree): -379.624577
Free energy at 298.15 K (Hartree): -379.665307
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1591.442517643
Atomization energy at 298.15 K (kcal/mol): -1600.1504600361
Atomization enthalpy at 298.15 K (kcal/mol): -1608.447384034
Atomization free energy at 298.15 K (kcal/mol): -1488.910684588