Molecule SMILES: N#CC12CC(CNC1)N2
Rotational constants A, B, C (GHz): 3.50041, 1.38812, 1.19309
Dipole moment mu (Debye): 5.0744
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1054.345
Zero-point vibrational energy (Hartree): 0.151456
Internal energy at 0 K (Hartree): -398.113567
Internal energy at 298.15 K (Hartree): -398.10622
Enthalpy at 298.15 K (Hartree): -398.105276
Free energy at 298.15 K (Hartree): -398.14512
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1743.781622555
Atomization energy at 298.15 K (kcal/mol): -1755.1690283781
Atomization enthalpy at 298.15 K (kcal/mol): -1765.244940391
Atomization free energy at 298.15 K (kcal/mol): -1620.3436996561