Molecule SMILES: C(CO)N=COC=O
Rotational constants A, B, C (GHz): 5.38053, 0.83662, 0.81017
Dipole moment mu (Debye): 2.9896
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1383.0747
Zero-point vibrational energy (Hartree): 0.116685
Internal energy at 0 K (Hartree): -436.947596
Internal energy at 298.15 K (Hartree): -436.938786
Enthalpy at 298.15 K (Hartree): -436.937842
Free energy at 298.15 K (Hartree): -436.982412
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1431.347401491
Atomization energy at 298.15 K (kcal/mol): -1439.149848397
Atomization enthalpy at 298.15 K (kcal/mol): -1447.447399904
Atomization free energy at 298.15 K (kcal/mol): -1332.303263458