Molecule SMILES: O=COC12CC3C1NC23
Rotational constants A, B, C (GHz): 3.76904, 1.28059, 1.07857
Dipole moment mu (Debye): 5.1283
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1094.0659
Zero-point vibrational energy (Hartree): 0.124319
Internal energy at 0 K (Hartree): -437.804811
Internal energy at 298.15 K (Hartree): -437.797478
Enthalpy at 298.15 K (Hartree): -437.796534
Free energy at 298.15 K (Hartree): -437.837602
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1574.576330741
Atomization energy at 298.15 K (kcal/mol): -1584.1954162021
Atomization enthalpy at 298.15 K (kcal/mol): -1593.085336205
Atomization free energy at 298.15 K (kcal/mol): -1465.39039225