Molecule SMILES: N#CC12NC3CC1C23
Rotational constants A, B, C (GHz): 5.47529, 1.72455, 1.5701
Dipole moment mu (Debye): 4.5728
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 804.3467
Zero-point vibrational energy (Hartree): 0.109438
Internal energy at 0 K (Hartree): -341.521136
Internal energy at 298.15 K (Hartree): -341.515139
Enthalpy at 298.15 K (Hartree): -341.514195
Free energy at 298.15 K (Hartree): -341.551152
Heat capacity at 298.15 K (cal/mol K): 23.66
Atomization energy at 0 K (kcal/mol): -1425.163300296
Atomization energy at 298.15 K (kcal/mol): -1433.843632293
Atomization enthalpy at 298.15 K (kcal/mol): -1441.548187795
Atomization free energy at 298.15 K (kcal/mol): -1330.252564046