Molecule SMILES: OCCC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.30596, 0.92392, 0.69128
Dipole moment mu (Debye): 2.826
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1583.094
Zero-point vibrational energy (Hartree): 0.144337
Internal energy at 0 K (Hartree): -476.213179
Internal energy at 298.15 K (Hartree): -476.202907
Enthalpy at 298.15 K (Hartree): -476.201963
Free energy at 298.15 K (Hartree): -476.249668
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1693.8124533761
Atomization energy at 298.15 K (kcal/mol): -1703.363767865
Atomization enthalpy at 298.15 K (kcal/mol): -1713.439679878
Atomization free energy at 298.15 K (kcal/mol): -1573.320057723