Molecule SMILES: N#CC12CN1C1CC21
Rotational constants A, B, C (GHz): 4.9605, 1.73589, 1.53022
Dipole moment mu (Debye): 4.6443
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 821.2367
Zero-point vibrational energy (Hartree): 0.107867
Internal energy at 0 K (Hartree): -341.503931
Internal energy at 298.15 K (Hartree): -341.497601
Enthalpy at 298.15 K (Hartree): -341.496657
Free energy at 298.15 K (Hartree): -341.534227
Heat capacity at 298.15 K (cal/mol K): 24.837
Atomization energy at 0 K (kcal/mol): -1414.367007951
Atomization energy at 298.15 K (kcal/mol): -1422.838379451
Atomization enthalpy at 298.15 K (kcal/mol): -1430.542934953
Atomization free energy at 298.15 K (kcal/mol): -1319.631974221