Molecule SMILES: c1c[nH]cc1C#CC#N
Rotational constants A, B, C (GHz): 9.04169, 0.66766, 0.62175
Dipole moment mu (Debye): 8.1173
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1642.8205
Zero-point vibrational energy (Hartree): 0.09174
Internal energy at 0 K (Hartree): -378.503696
Internal energy at 298.15 K (Hartree): -378.496199
Enthalpy at 298.15 K (Hartree): -378.495255
Free energy at 298.15 K (Hartree): -378.536339
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1510.714112302
Atomization energy at 298.15 K (kcal/mol): -1517.565255564
Atomization enthalpy at 298.15 K (kcal/mol): -1524.676187552
Atomization free energy at 298.15 K (kcal/mol): -1421.695685562