Molecule SMILES: O=CC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.12936, 1.5097, 1.13888
Dipole moment mu (Debye): 2.1303
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1035.0788
Zero-point vibrational energy (Hartree): 0.124782
Internal energy at 0 K (Hartree): -437.88372
Internal energy at 298.15 K (Hartree): -437.876208
Enthalpy at 298.15 K (Hartree): -437.875263
Free energy at 298.15 K (Hartree): -437.916315
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1624.092438422
Atomization energy at 298.15 K (kcal/mol): -1633.599199772
Atomization enthalpy at 298.15 K (kcal/mol): -1642.488492266
Atomization free energy at 298.15 K (kcal/mol): -1514.783508167