Molecule SMILES: NC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 4.01043, 1.7711, 1.38922
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 893.0386
Zero-point vibrational energy (Hartree): 0.131889
Internal energy at 0 K (Hartree): -379.919561
Internal energy at 298.15 K (Hartree): -379.912151
Enthalpy at 298.15 K (Hartree): -379.911207
Free energy at 298.15 K (Hartree): -379.951265
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1538.160100944
Atomization energy at 298.15 K (kcal/mol): -1547.730240703
Atomization enthalpy at 298.15 K (kcal/mol): -1556.620788215
Atomization free energy at 298.15 K (kcal/mol): -1430.681614442