Molecule SMILES: N#CC12CNC3C(N1)C23
Rotational constants A, B, C (GHz): 3.48138, 1.54478, 1.3247
Dipole moment mu (Debye): 4.8167
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 958.3704
Zero-point vibrational energy (Hartree): 0.127643
Internal energy at 0 K (Hartree): -396.884713
Internal energy at 298.15 K (Hartree): -396.877936
Enthalpy at 298.15 K (Hartree): -396.876991
Free energy at 298.15 K (Hartree): -396.915766
Heat capacity at 298.15 K (cal/mol K): 27.231
Atomization energy at 0 K (kcal/mol): -1600.516297783
Atomization energy at 298.15 K (kcal/mol): -1610.484278248
Atomization enthalpy at 298.15 K (kcal/mol): -1619.373570742
Atomization free energy at 298.15 K (kcal/mol): -1490.135582156