Molecule SMILES: O=CC12COC3C1NC23
Rotational constants A, B, C (GHz): 2.90547, 1.75501, 1.25737
Dipole moment mu (Debye): 2.8336
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 964.1774
Zero-point vibrational energy (Hartree): 0.125605
Internal energy at 0 K (Hartree): -437.818451
Internal energy at 298.15 K (Hartree): -437.811615
Enthalpy at 298.15 K (Hartree): -437.810671
Free energy at 298.15 K (Hartree): -437.849828
Heat capacity at 298.15 K (cal/mol K): 26.726
Atomization energy at 0 K (kcal/mol): -1583.1355535011
Atomization energy at 298.15 K (kcal/mol): -1593.0665109351
Atomization enthalpy at 298.15 K (kcal/mol): -1601.956430938
Atomization free energy at 298.15 K (kcal/mol): -1473.062317284