Molecule SMILES: N#CC1(CC2CN2)CN1
Rotational constants A, B, C (GHz): 2.69602, 1.17238, 0.97546
Dipole moment mu (Debye): 3.9527
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1255.7501
Zero-point vibrational energy (Hartree): 0.148601
Internal energy at 0 K (Hartree): -398.084114
Internal energy at 298.15 K (Hartree): -398.07542
Enthalpy at 298.15 K (Hartree): -398.074475
Free energy at 298.15 K (Hartree): -398.11823
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1725.299599978
Atomization energy at 298.15 K (kcal/mol): -1735.8417511781
Atomization enthalpy at 298.15 K (kcal/mol): -1745.917035682
Atomization free energy at 298.15 K (kcal/mol): -1603.469982646