Molecule SMILES: CC1(CC1)c2ncno2
Rotational constants A, B, C (GHz): 3.61459, 1.34439, 1.06882
Dipole moment mu (Debye): 2.2211
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1120.5229
Zero-point vibrational energy (Hartree): 0.136699
Internal energy at 0 K (Hartree): -418.007081
Internal energy at 298.15 K (Hartree): -417.999219
Enthalpy at 298.15 K (Hartree): -417.998275
Free energy at 298.15 K (Hartree): -418.039832
Heat capacity at 298.15 K (cal/mol K): 29.482
Atomization energy at 0 K (kcal/mol): -1689.2316376761
Atomization energy at 298.15 K (kcal/mol): -1699.40732362
Atomization enthalpy at 298.15 K (kcal/mol): -1708.890239628
Atomization free energy at 298.15 K (kcal/mol): -1573.283034692