Molecule SMILES: N#CCN1C=NC2CC12
Rotational constants A, B, C (GHz): 3.34679, 1.29906, 1.13847
Dipole moment mu (Debye): 3.3797
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1079.5954
Zero-point vibrational energy (Hartree): 0.126056
Internal energy at 0 K (Hartree): -396.923725
Internal energy at 298.15 K (Hartree): -396.916091
Enthalpy at 298.15 K (Hartree): -396.915147
Free energy at 298.15 K (Hartree): -396.95671
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1624.996678891
Atomization energy at 298.15 K (kcal/mol): -1634.426884143
Atomization enthalpy at 298.15 K (kcal/mol): -1643.316804146
Atomization free energy at 298.15 K (kcal/mol): -1515.828310652