Molecule SMILES: C1CC(O1)C1=CC=NN1
Rotational constants A, B, C (GHz): 4.71106, 1.09209, 0.98049
Dipole moment mu (Debye): 3.321
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1205.9274
Zero-point vibrational energy (Hartree): 0.139111
Internal energy at 0 K (Hartree): -418.007134
Internal energy at 298.15 K (Hartree): -417.999638
Enthalpy at 298.15 K (Hartree): -417.998694
Free energy at 298.15 K (Hartree): -418.040208
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1689.2648956531
Atomization energy at 298.15 K (kcal/mol): -1699.670249891
Atomization enthalpy at 298.15 K (kcal/mol): -1709.153165899
Atomization free energy at 298.15 K (kcal/mol): -1573.518978076