Molecule SMILES: N#CC1CC=CC2CN12
Rotational constants A, B, C (GHz): 2.40891, 1.80292, 1.38784
Dipole moment mu (Debye): 3.257
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 977.4129
Zero-point vibrational energy (Hartree): 0.138059
Internal energy at 0 K (Hartree): -380.8592
Internal energy at 298.15 K (Hartree): -380.85175
Enthalpy at 298.15 K (Hartree): -380.850805
Free energy at 298.15 K (Hartree): -380.891149
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1733.11083201
Atomization energy at 298.15 K (kcal/mol): -1743.545679171
Atomization enthalpy at 298.15 K (kcal/mol): -1753.02796767
Atomization free energy at 298.15 K (kcal/mol): -1616.91499048