Molecule SMILES: CC12CC1C1=CC=NN21
Rotational constants A, B, C (GHz): 3.69873, 1.58181, 1.28916
Dipole moment mu (Debye): 2.8625
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 995.8836
Zero-point vibrational energy (Hartree): 0.137975
Internal energy at 0 K (Hartree): -380.829657
Internal energy at 298.15 K (Hartree): -380.822557
Enthalpy at 298.15 K (Hartree): -380.821613
Free energy at 298.15 K (Hartree): -380.860942
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1714.5723336231
Atomization energy at 298.15 K (kcal/mol): -1725.2268089341
Atomization enthalpy at 298.15 K (kcal/mol): -1734.709724942
Atomization free energy at 298.15 K (kcal/mol): -1597.9598261171