Molecule SMILES: c1c(non1)N2CC2
Rotational constants A, B, C (GHz): 6.30179, 1.53227, 1.30695
Dipole moment mu (Debye): 4.0116
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 882.7704
Zero-point vibrational energy (Hartree): 0.096563
Internal energy at 0 K (Hartree): -394.703761
Internal energy at 298.15 K (Hartree): -394.697453
Enthalpy at 298.15 K (Hartree): -394.696509
Free energy at 298.15 K (Hartree): -394.734806
Heat capacity at 298.15 K (cal/mol K): 22.921
Atomization energy at 0 K (kcal/mol): -1254.482107314
Atomization energy at 298.15 K (kcal/mol): -1262.07747625
Atomization enthalpy at 298.15 K (kcal/mol): -1269.189035747
Atomization free energy at 298.15 K (kcal/mol): -1166.33842812