Molecule SMILES: N#CC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.18947, 1.94787, 1.62503
Dipole moment mu (Debye): 3.5383
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 784.6817
Zero-point vibrational energy (Hartree): 0.108284
Internal energy at 0 K (Hartree): -341.497656
Internal energy at 298.15 K (Hartree): -341.491415
Enthalpy at 298.15 K (Hartree): -341.490471
Free energy at 298.15 K (Hartree): -341.527938
Heat capacity at 298.15 K (cal/mol K): 24.353
Atomization energy at 0 K (kcal/mol): -1410.429388976
Atomization energy at 298.15 K (kcal/mol): -1418.9566087771
Atomization enthalpy at 298.15 K (kcal/mol): -1426.661164279
Atomization free energy at 298.15 K (kcal/mol): -1315.68557012