Molecule SMILES: c1c2n(nc1C#N)CC2
Rotational constants A, B, C (GHz): 6.59806, 1.05652, 0.9214
Dipole moment mu (Debye): 7.4706
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1188.1742
Zero-point vibrational energy (Hartree): 0.103923
Internal energy at 0 K (Hartree): -395.730164
Internal energy at 298.15 K (Hartree): -395.723189
Enthalpy at 298.15 K (Hartree): -395.722245
Free energy at 298.15 K (Hartree): -395.761896
Heat capacity at 298.15 K (cal/mol K): 25.736
Atomization energy at 0 K (kcal/mol): -1503.878029256
Atomization energy at 298.15 K (kcal/mol): -1511.944657451
Atomization enthalpy at 298.15 K (kcal/mol): -1519.648585444
Atomization free energy at 298.15 K (kcal/mol): -1407.294354012