Molecule SMILES: CC12C3CC11C=CC2N31
Rotational constants A, B, C (GHz): 2.62973, 2.16668, 1.766
Dipole moment mu (Debye): 1.9031
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 872.3916
Zero-point vibrational energy (Hartree): 0.148471
Internal energy at 0 K (Hartree): -364.693859
Internal energy at 298.15 K (Hartree): -364.687111
Enthalpy at 298.15 K (Hartree): -364.686167
Free energy at 298.15 K (Hartree): -364.724385
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1777.962037785
Atomization energy at 298.15 K (kcal/mol): -1789.7265765171
Atomization enthalpy at 298.15 K (kcal/mol): -1799.80248853
Atomization free energy at 298.15 K (kcal/mol): -1654.4958769811