Molecule SMILES: N#CC12NCC3C1NC23
Rotational constants A, B, C (GHz): 3.02631, 1.78027, 1.29593
Dipole moment mu (Debye): 5.7467
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 952.5505
Zero-point vibrational energy (Hartree): 0.127631
Internal energy at 0 K (Hartree): -396.864446
Internal energy at 298.15 K (Hartree): -396.857768
Enthalpy at 298.15 K (Hartree): -396.856824
Free energy at 298.15 K (Hartree): -396.895411
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1587.79857288
Atomization energy at 298.15 K (kcal/mol): -1597.8286767361
Atomization enthalpy at 298.15 K (kcal/mol): -1606.718596739
Atomization free energy at 298.15 K (kcal/mol): -1477.362636461