Molecule SMILES: N#CC12CCN1CC2
Rotational constants A, B, C (GHz): 3.47612, 1.95314, 1.57765
Dipole moment mu (Debye): 4.708
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 845.9463
Zero-point vibrational energy (Hartree): 0.131986
Internal energy at 0 K (Hartree): -342.751845
Internal energy at 298.15 K (Hartree): -342.74481
Enthalpy at 298.15 K (Hartree): -342.743866
Free energy at 298.15 K (Hartree): -342.783757
Heat capacity at 298.15 K (cal/mol K): 26.263
Atomization energy at 0 K (kcal/mol): -1569.592654263
Atomization energy at 298.15 K (kcal/mol): -1579.398737406
Atomization enthalpy at 298.15 K (kcal/mol): -1588.289284918
Atomization free energy at 298.15 K (kcal/mol): -1462.500713305