Molecule SMILES: C#CC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 4.12017, 1.2556, 1.04673
Dipole moment mu (Debye): 3.802
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1106.1531
Zero-point vibrational energy (Hartree): 0.114143
Internal energy at 0 K (Hartree): -379.631517
Internal energy at 298.15 K (Hartree): -379.62422
Enthalpy at 298.15 K (Hartree): -379.623276
Free energy at 298.15 K (Hartree): -379.663681
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1590.580320277
Atomization energy at 298.15 K (kcal/mol): -1599.3340708271
Atomization enthalpy at 298.15 K (kcal/mol): -1607.630994825
Atomization free energy at 298.15 K (kcal/mol): -1487.8903549541