Molecule SMILES: N#CC12CC3C1N3C=N2
Rotational constants A, B, C (GHz): 3.69982, 1.59411, 1.39657
Dipole moment mu (Debye): 4.3172
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 903.0483
Zero-point vibrational energy (Hartree): 0.102951
Internal energy at 0 K (Hartree): -395.692626
Internal energy at 298.15 K (Hartree): -395.686283
Enthalpy at 298.15 K (Hartree): -395.685338
Free energy at 298.15 K (Hartree): -395.723257
Heat capacity at 298.15 K (cal/mol K): 25.262
Atomization energy at 0 K (kcal/mol): -1480.3225964141
Atomization energy at 298.15 K (kcal/mol): -1488.7858102971
Atomization enthalpy at 298.15 K (kcal/mol): -1496.489110781
Atomization free energy at 298.15 K (kcal/mol): -1383.048033761