Molecule SMILES: c1cc(n(c1)C2CC2)N
Rotational constants A, B, C (GHz): 2.94529, 1.4652, 1.03602
Dipole moment mu (Debye): 2.3257
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.1698
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1161.3689
Zero-point vibrational energy (Hartree): 0.161105
Internal energy at 0 K (Hartree): -382.08196
Internal energy at 298.15 K (Hartree): -382.073541
Enthalpy at 298.15 K (Hartree): -382.072596
Free energy at 298.15 K (Hartree): -382.115137
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1872.552116936
Atomization energy at 298.15 K (kcal/mol): -1884.156013364
Atomization enthalpy at 298.15 K (kcal/mol): -1894.824293873
Atomization free energy at 298.15 K (kcal/mol): -1743.755894686