Molecule SMILES: O=C1CNC2CC3C2N13
Rotational constants A, B, C (GHz): 2.6028, 2.09172, 1.55145
Dipole moment mu (Debye): 4.2274
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 888.2595
Zero-point vibrational energy (Hartree): 0.13909
Internal energy at 0 K (Hartree): -417.980999
Internal energy at 298.15 K (Hartree): -417.974298
Enthalpy at 298.15 K (Hartree): -417.973354
Free energy at 298.15 K (Hartree): -418.011967
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1672.864947938
Atomization energy at 298.15 K (kcal/mol): -1683.769171831
Atomization enthalpy at 298.15 K (kcal/mol): -1693.252087839
Atomization free energy at 298.15 K (kcal/mol): -1555.7974964071