Molecule SMILES: c1cnn(c1)CC#N
Rotational constants A, B, C (GHz): 6.14683, 1.36451, 1.18692
Dipole moment mu (Debye): 2.4712
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 951.3275
Zero-point vibrational energy (Hartree): 0.097762
Internal energy at 0 K (Hartree): -357.66729
Internal energy at 298.15 K (Hartree): -357.660516
Enthalpy at 298.15 K (Hartree): -357.659571
Free energy at 298.15 K (Hartree): -357.699919
Heat capacity at 298.15 K (cal/mol K): 23.795
Atomization energy at 0 K (kcal/mol): -1368.272079338
Atomization energy at 298.15 K (kcal/mol): -1375.575656589
Atomization enthalpy at 298.15 K (kcal/mol): -1382.686588577
Atomization free energy at 298.15 K (kcal/mol): -1281.378398072