Molecule SMILES: N#CC1CNCC2NC12
Rotational constants A, B, C (GHz): 2.72301, 1.53323, 1.21098
Dipole moment mu (Debye): 5.7047
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1058.9453
Zero-point vibrational energy (Hartree): 0.151345
Internal energy at 0 K (Hartree): -398.112843
Internal energy at 298.15 K (Hartree): -398.105219
Enthalpy at 298.15 K (Hartree): -398.104274
Free energy at 298.15 K (Hartree): -398.14505
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1743.327306039
Atomization energy at 298.15 K (kcal/mol): -1754.540891869
Atomization enthalpy at 298.15 K (kcal/mol): -1764.616176373
Atomization free energy at 298.15 K (kcal/mol): -1620.299774026