Molecule SMILES: c1ccnc(c1)C2CC2
Rotational constants A, B, C (GHz): 4.33677, 1.13563, 0.96877
Dipole moment mu (Debye): 1.7045
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1232.2407
Zero-point vibrational energy (Hartree): 0.150736
Internal energy at 0 K (Hartree): -364.862531
Internal energy at 298.15 K (Hartree): -364.855206
Enthalpy at 298.15 K (Hartree): -364.854262
Free energy at 298.15 K (Hartree): -364.89471
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1883.805235833
Atomization energy at 298.15 K (kcal/mol): -1895.2077018721
Atomization enthalpy at 298.15 K (kcal/mol): -1905.283613885
Atomization free energy at 298.15 K (kcal/mol): -1761.376347406