Molecule SMILES: N#CC12NC3CCC1C23
Rotational constants A, B, C (GHz): 4.12028, 1.32446, 1.20387
Dipole moment mu (Debye): 4.4623
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1043.3767
Zero-point vibrational energy (Hartree): 0.139214
Internal energy at 0 K (Hartree): -380.848594
Internal energy at 298.15 K (Hartree): -380.841675
Enthalpy at 298.15 K (Hartree): -380.84073
Free energy at 298.15 K (Hartree): -380.879844
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1726.455471556
Atomization energy at 298.15 K (kcal/mol): -1737.223525996
Atomization enthalpy at 298.15 K (kcal/mol): -1746.705814495
Atomization free energy at 298.15 K (kcal/mol): -1609.821001235