Molecule SMILES: N#CC1CN1C1CC1
Rotational constants A, B, C (GHz): 3.67523, 1.53181, 1.21697
Dipole moment mu (Debye): 3.0662
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 995.3465
Zero-point vibrational energy (Hartree): 0.130635
Internal energy at 0 K (Hartree): -342.747864
Internal energy at 298.15 K (Hartree): -342.740324
Enthalpy at 298.15 K (Hartree): -342.73938
Free energy at 298.15 K (Hartree): -342.780132
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1567.094540934
Atomization energy at 298.15 K (kcal/mol): -1576.583732032
Atomization enthalpy at 298.15 K (kcal/mol): -1585.474279544
Atomization free energy at 298.15 K (kcal/mol): -1460.22599318