Molecule SMILES: O=C1NC2CN3CCC123
Rotational constants A, B, C (GHz): 2.92053, 1.72541, 1.3186
Dipole moment mu (Debye): 4.253
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 976.9305
Zero-point vibrational energy (Hartree): 0.137908
Internal energy at 0 K (Hartree): -417.969997
Internal energy at 298.15 K (Hartree): -417.962892
Enthalpy at 298.15 K (Hartree): -417.961948
Free energy at 298.15 K (Hartree): -418.001472
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1665.96109392
Atomization energy at 298.15 K (kcal/mol): -1676.611804177
Atomization enthalpy at 298.15 K (kcal/mol): -1686.094720185
Atomization free energy at 298.15 K (kcal/mol): -1549.211789452