Molecule SMILES: N#CC12CC3C1CN23
Rotational constants A, B, C (GHz): 4.23419, 2.0565, 1.66605
Dipole moment mu (Debye): 4.3896
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 770.0896
Zero-point vibrational energy (Hartree): 0.108628
Internal energy at 0 K (Hartree): -341.494649
Internal energy at 298.15 K (Hartree): -341.48862
Enthalpy at 298.15 K (Hartree): -341.487676
Free energy at 298.15 K (Hartree): -341.524712
Heat capacity at 298.15 K (cal/mol K): 23.534
Atomization energy at 0 K (kcal/mol): -1408.542469413
Atomization energy at 298.15 K (kcal/mol): -1417.2027211221
Atomization enthalpy at 298.15 K (kcal/mol): -1424.907276624
Atomization free energy at 298.15 K (kcal/mol): -1313.661226086