Molecule SMILES: N#CC1CC2NC2CN1
Rotational constants A, B, C (GHz): 2.45093, 1.54904, 1.44201
Dipole moment mu (Debye): 4.4407
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1010.0646
Zero-point vibrational energy (Hartree): 0.151565
Internal energy at 0 K (Hartree): -398.114512
Internal energy at 298.15 K (Hartree): -398.106864
Enthalpy at 298.15 K (Hartree): -398.10592
Free energy at 298.15 K (Hartree): -398.146673
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1744.37461856
Atomization energy at 298.15 K (kcal/mol): -1755.573144174
Atomization enthalpy at 298.15 K (kcal/mol): -1765.649056187
Atomization free energy at 298.15 K (kcal/mol): -1621.318221133