Molecule SMILES: N#CC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.51756, 1.60537, 1.37712
Dipole moment mu (Debye): 5.0351
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 928.1541
Zero-point vibrational energy (Hartree): 0.114667
Internal energy at 0 K (Hartree): -379.638183
Internal energy at 298.15 K (Hartree): -379.63165
Enthalpy at 298.15 K (Hartree): -379.630706
Free energy at 298.15 K (Hartree): -379.668928
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1594.7632952711
Atomization energy at 298.15 K (kcal/mol): -1603.996462697
Atomization enthalpy at 298.15 K (kcal/mol): -1612.293386695
Atomization free energy at 298.15 K (kcal/mol): -1491.182894677