Molecule SMILES: CNC(=O)COC=O
Rotational constants A, B, C (GHz): 6.48859, 0.98313, 0.88474
Dipole moment mu (Debye): 6.8379
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1253.0873
Zero-point vibrational energy (Hartree): 0.117218
Internal energy at 0 K (Hartree): -436.982346
Internal energy at 298.15 K (Hartree): -436.973394
Enthalpy at 298.15 K (Hartree): -436.97245
Free energy at 298.15 K (Hartree): -437.017232
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1453.153339241
Atomization energy at 298.15 K (kcal/mol): -1460.866679869
Atomization enthalpy at 298.15 K (kcal/mol): -1469.164231376
Atomization free energy at 298.15 K (kcal/mol): -1354.153126838