Molecule SMILES: Cn1c(cnn1)C#N
Rotational constants A, B, C (GHz): 3.85447, 1.98402, 1.32078
Dipole moment mu (Debye): 1.7899
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 842.326
Zero-point vibrational energy (Hartree): 0.085481
Internal energy at 0 K (Hartree): -373.714852
Internal energy at 298.15 K (Hartree): -373.707966
Enthalpy at 298.15 K (Hartree): -373.707022
Free energy at 298.15 K (Hartree): -373.746487
Heat capacity at 298.15 K (cal/mol K): 23.708
Atomization energy at 0 K (kcal/mol): -1249.513491052
Atomization energy at 298.15 K (kcal/mol): -1255.857607042
Atomization enthalpy at 298.15 K (kcal/mol): -1262.376170534
Atomization free energy at 298.15 K (kcal/mol): -1168.373439807