Molecule SMILES: C1C2CC3NC3CN12
Rotational constants A, B, C (GHz): 4.17952, 2.00942, 1.58151
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 834.278
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -343.931426
Internal energy at 298.15 K (Hartree): -343.925135
Enthalpy at 298.15 K (Hartree): -343.92419
Free energy at 298.15 K (Hartree): -343.961526
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1681.938728078
Atomization energy at 298.15 K (kcal/mol): -1693.9887834051
Atomization enthalpy at 298.15 K (kcal/mol): -1704.064695418
Atomization free energy at 298.15 K (kcal/mol): -1560.33877904