Molecule SMILES: N#CC1C=CC2CN1C2
Rotational constants A, B, C (GHz): 3.39268, 1.46587, 1.28197
Dipole moment mu (Debye): 4.7555
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1005.7138
Zero-point vibrational energy (Hartree): 0.13888
Internal energy at 0 K (Hartree): -380.84651
Internal energy at 298.15 K (Hartree): -380.839542
Enthalpy at 298.15 K (Hartree): -380.838598
Free energy at 298.15 K (Hartree): -380.877831
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1725.1477428001
Atomization energy at 298.15 K (kcal/mol): -1735.8850492991
Atomization enthalpy at 298.15 K (kcal/mol): -1745.367965307
Atomization free energy at 298.15 K (kcal/mol): -1608.5578256181