Molecule SMILES: O=C1NCC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.12614, 1.71856, 1.34819
Dipole moment mu (Debye): 4.9344
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 952.7154
Zero-point vibrational energy (Hartree): 0.139031
Internal energy at 0 K (Hartree): -417.933615
Internal energy at 298.15 K (Hartree): -417.92694
Enthalpy at 298.15 K (Hartree): -417.925996
Free energy at 298.15 K (Hartree): -417.964495
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1643.131061482
Atomization energy at 298.15 K (kcal/mol): -1654.0516006091
Atomization enthalpy at 298.15 K (kcal/mol): -1663.534516617
Atomization free energy at 298.15 K (kcal/mol): -1526.008389159