Molecule SMILES: N#CC1CC2CN=CN12
Rotational constants A, B, C (GHz): 3.29073, 1.46038, 1.19645
Dipole moment mu (Debye): 4.3338
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1025.1509
Zero-point vibrational energy (Hartree): 0.127149
Internal energy at 0 K (Hartree): -396.926584
Internal energy at 298.15 K (Hartree): -396.919374
Enthalpy at 298.15 K (Hartree): -396.91843
Free energy at 298.15 K (Hartree): -396.958729
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1626.790727122
Atomization energy at 298.15 K (kcal/mol): -1636.4869961901
Atomization enthalpy at 298.15 K (kcal/mol): -1645.376916193
Atomization free energy at 298.15 K (kcal/mol): -1517.095251323