Molecule SMILES: O=CC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.37761, 1.59622, 1.32704
Dipole moment mu (Debye): 2.7374
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 953.6417
Zero-point vibrational energy (Hartree): 0.124757
Internal energy at 0 K (Hartree): -437.836782
Internal energy at 298.15 K (Hartree): -437.829738
Enthalpy at 298.15 K (Hartree): -437.828794
Free energy at 298.15 K (Hartree): -437.868513
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1594.6384209801
Atomization energy at 298.15 K (kcal/mol): -1604.438856542
Atomization enthalpy at 298.15 K (kcal/mol): -1613.328776545
Atomization free energy at 298.15 K (kcal/mol): -1484.7873229491