Molecule SMILES: C(C1CN1)C1=CON=C1
Rotational constants A, B, C (GHz): 5.18708, 0.89583, 0.79121
Dipole moment mu (Debye): 3.9966
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1393.8014
Zero-point vibrational energy (Hartree): 0.137639
Internal energy at 0 K (Hartree): -417.968274
Internal energy at 298.15 K (Hartree): -417.960481
Enthalpy at 298.15 K (Hartree): -417.959537
Free energy at 298.15 K (Hartree): -418.002147
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1664.879895913
Atomization energy at 298.15 K (kcal/mol): -1675.0988799781
Atomization enthalpy at 298.15 K (kcal/mol): -1684.581795986
Atomization free energy at 298.15 K (kcal/mol): -1549.635358027