Molecule SMILES: N#CC12CNC3C1NC23
Rotational constants A, B, C (GHz): 3.0435, 1.74615, 1.28097
Dipole moment mu (Debye): 5.2261
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 956.9301
Zero-point vibrational energy (Hartree): 0.127811
Internal energy at 0 K (Hartree): -396.866666
Internal energy at 298.15 K (Hartree): -396.859986
Enthalpy at 298.15 K (Hartree): -396.859042
Free energy at 298.15 K (Hartree): -396.897659
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1589.19164286
Atomization energy at 298.15 K (kcal/mol): -1599.220491698
Atomization enthalpy at 298.15 K (kcal/mol): -1608.110411701
Atomization free energy at 298.15 K (kcal/mol): -1478.773276693