Molecule SMILES: N#CC1CCC2NC12
Rotational constants A, B, C (GHz): 4.28881, 1.67328, 1.38365
Dipole moment mu (Debye): 5.1039
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 894.4297
Zero-point vibrational energy (Hartree): 0.133597
Internal energy at 0 K (Hartree): -342.789576
Internal energy at 298.15 K (Hartree): -342.782867
Enthalpy at 298.15 K (Hartree): -342.781923
Free energy at 298.15 K (Hartree): -342.820509
Heat capacity at 298.15 K (cal/mol K): 25.855
Atomization energy at 0 K (kcal/mol): -1593.269196342
Atomization energy at 298.15 K (kcal/mol): -1603.2798474191
Atomization enthalpy at 298.15 K (kcal/mol): -1612.170394931
Atomization free energy at 298.15 K (kcal/mol): -1485.562924073