Molecule SMILES: CC12OCCC1N=CO2
Rotational constants A, B, C (GHz): 2.27672, 2.09112, 1.53061
Dipole moment mu (Debye): 1.0248
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 938.9917
Zero-point vibrational energy (Hartree): 0.149604
Internal energy at 0 K (Hartree): -439.125891
Internal energy at 298.15 K (Hartree): -439.118477
Enthalpy at 298.15 K (Hartree): -439.117533
Free energy at 298.15 K (Hartree): -439.157615
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1775.7143005471
Atomization energy at 298.15 K (kcal/mol): -1787.059663267
Atomization enthalpy at 298.15 K (kcal/mol): -1797.13557528
Atomization free energy at 298.15 K (kcal/mol): -1652.4878481811