Molecule SMILES: N#CC1C2C3NC1C23
Rotational constants A, B, C (GHz): 4.92653, 1.80967, 1.68549
Dipole moment mu (Debye): 5.5759
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 776.455
Zero-point vibrational energy (Hartree): 0.109568
Internal energy at 0 K (Hartree): -341.5178
Internal energy at 298.15 K (Hartree): -341.51186
Enthalpy at 298.15 K (Hartree): -341.510916
Free energy at 298.15 K (Hartree): -341.547846
Heat capacity at 298.15 K (cal/mol K): 23.338
Atomization energy at 0 K (kcal/mol): -1423.069930272
Atomization energy at 298.15 K (kcal/mol): -1431.7860302821
Atomization enthalpy at 298.15 K (kcal/mol): -1439.490585784
Atomization free energy at 298.15 K (kcal/mol): -1328.178019292