Molecule SMILES: CC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 4.87865, 1.53385, 1.40839
Dipole moment mu (Debye): 2.5863
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 944.9741
Zero-point vibrational energy (Hartree): 0.154634
Internal energy at 0 K (Hartree): -343.917657
Internal energy at 298.15 K (Hartree): -343.910269
Enthalpy at 298.15 K (Hartree): -343.909325
Free energy at 298.15 K (Hartree): -343.948951
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1673.2985566571
Atomization energy at 298.15 K (kcal/mol): -1684.6602346111
Atomization enthalpy at 298.15 K (kcal/mol): -1694.736774133
Atomization free energy at 298.15 K (kcal/mol): -1552.4478533651