Molecule SMILES: N#CC1C=CC2CCN12
Rotational constants A, B, C (GHz): 3.10984, 1.53664, 1.18339
Dipole moment mu (Debye): 4.0763
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1037.909
Zero-point vibrational energy (Hartree): 0.13828
Internal energy at 0 K (Hartree): -380.861892
Internal energy at 298.15 K (Hartree): -380.854555
Enthalpy at 298.15 K (Hartree): -380.853611
Free energy at 298.15 K (Hartree): -380.893883
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1734.800086238
Atomization energy at 298.15 K (kcal/mol): -1745.3058419161
Atomization enthalpy at 298.15 K (kcal/mol): -1754.788757924
Atomization free energy at 298.15 K (kcal/mol): -1618.6306000861