Molecule SMILES: N#CC1=CCN2CC12
Rotational constants A, B, C (GHz): 4.9715, 1.61232, 1.3214
Dipole moment mu (Debye): 3.5137
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 888.6318
Zero-point vibrational energy (Hartree): 0.1092
Internal energy at 0 K (Hartree): -341.578687
Internal energy at 298.15 K (Hartree): -341.572324
Enthalpy at 298.15 K (Hartree): -341.57138
Free energy at 298.15 K (Hartree): -341.609211
Heat capacity at 298.15 K (cal/mol K): 24.279
Atomization energy at 0 K (kcal/mol): -1461.277070755
Atomization energy at 298.15 K (kcal/mol): -1469.727734458
Atomization enthalpy at 298.15 K (kcal/mol): -1477.43228996
Atomization free energy at 298.15 K (kcal/mol): -1366.685109077