Molecule SMILES: N#CC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.81253, 1.13059, 1.09968
Dipole moment mu (Debye): 4.2401
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1073.9571
Zero-point vibrational energy (Hartree): 0.13172
Internal energy at 0 K (Hartree): -342.760933
Internal energy at 298.15 K (Hartree): -342.753656
Enthalpy at 298.15 K (Hartree): -342.752712
Free energy at 298.15 K (Hartree): -342.792764
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1575.295456055
Atomization energy at 298.15 K (kcal/mol): -1584.94968202
Atomization enthalpy at 298.15 K (kcal/mol): -1593.840229532
Atomization free energy at 298.15 K (kcal/mol): -1468.152686868