Molecule SMILES: c1c(c(no1)C#N)C#N
Rotational constants A, B, C (GHz): 1.99606, 1.93427, 0.98234
Dipole moment mu (Debye): 4.5309
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.3148
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1052.2989
Zero-point vibrational energy (Hartree): 0.0553
Internal energy at 0 K (Hartree): -430.473538
Internal energy at 298.15 K (Hartree): -430.46663
Enthalpy at 298.15 K (Hartree): -430.465686
Free energy at 298.15 K (Hartree): -430.505464
Heat capacity at 298.15 K (cal/mol K): 24.284
Atomization energy at 0 K (kcal/mol): -1206.852291687
Atomization energy at 298.15 K (kcal/mol): -1211.4061245
Atomization enthalpy at 298.15 K (kcal/mol): -1216.738068473
Atomization free energy at 298.15 K (kcal/mol): -1136.876253061