Molecule SMILES: Cn1cc(nn1)C#N
Rotational constants A, B, C (GHz): 7.49932, 1.31924, 1.12995
Dipole moment mu (Debye): 6.9384
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 973.7785
Zero-point vibrational energy (Hartree): 0.085311
Internal energy at 0 K (Hartree): -373.715586
Internal energy at 298.15 K (Hartree): -373.708666
Enthalpy at 298.15 K (Hartree): -373.707722
Free energy at 298.15 K (Hartree): -373.74731
Heat capacity at 298.15 K (cal/mol K): 23.817
Atomization energy at 0 K (kcal/mol): -1249.974082658
Atomization energy at 298.15 K (kcal/mol): -1256.296863342
Atomization enthalpy at 298.15 K (kcal/mol): -1262.815426834
Atomization free energy at 298.15 K (kcal/mol): -1168.889879714