Molecule SMILES: N#CC1N=C2CC3C1N23
Rotational constants A, B, C (GHz): 4.07014, 1.38336, 1.31765
Dipole moment mu (Debye): 4.0216
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 957.298
Zero-point vibrational energy (Hartree): 0.102236
Internal energy at 0 K (Hartree): -395.629927
Internal energy at 298.15 K (Hartree): -395.623425
Enthalpy at 298.15 K (Hartree): -395.622481
Free energy at 298.15 K (Hartree): -395.660969
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1440.978409623
Atomization energy at 298.15 K (kcal/mol): -1449.341849575
Atomization enthalpy at 298.15 K (kcal/mol): -1457.045777568
Atomization free energy at 298.15 K (kcal/mol): -1343.961753169