Molecule SMILES: OC1C2CN3C2C1C3=O
Rotational constants A, B, C (GHz): 2.42258, 2.10382, 1.65043
Dipole moment mu (Debye): 4.0381
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 865.9531
Zero-point vibrational energy (Hartree): 0.125654
Internal energy at 0 K (Hartree): -437.846911
Internal energy at 298.15 K (Hartree): -437.839933
Enthalpy at 298.15 K (Hartree): -437.838988
Free energy at 298.15 K (Hartree): -437.878236
Heat capacity at 298.15 K (cal/mol K): 27.363
Atomization energy at 0 K (kcal/mol): -1600.994459641
Atomization energy at 298.15 K (kcal/mol): -1610.836310797
Atomization enthalpy at 298.15 K (kcal/mol): -1619.725603291
Atomization free energy at 298.15 K (kcal/mol): -1490.8885929561