Molecule SMILES: O=CCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.4945, 1.05157, 0.83908
Dipole moment mu (Debye): 2.929
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1265.6556
Zero-point vibrational energy (Hartree): 0.099993
Internal energy at 0 K (Hartree): -473.872278
Internal energy at 298.15 K (Hartree): -473.864258
Enthalpy at 298.15 K (Hartree): -473.863314
Free energy at 298.15 K (Hartree): -473.906539
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1480.579247595
Atomization energy at 298.15 K (kcal/mol): -1487.9895013761
Atomization enthalpy at 298.15 K (kcal/mol): -1495.6934293691
Atomization free energy at 298.15 K (kcal/mol): -1385.430685434