Molecule SMILES: OC(COC=N)C=O
Rotational constants A, B, C (GHz): 4.17303, 1.1693, 1.04545
Dipole moment mu (Debye): 3.067
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1107.4786
Zero-point vibrational energy (Hartree): 0.117209
Internal energy at 0 K (Hartree): -436.937107
Internal energy at 298.15 K (Hartree): -436.928728
Enthalpy at 298.15 K (Hartree): -436.927784
Free energy at 298.15 K (Hartree): -436.970857
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1424.7654595901
Atomization energy at 298.15 K (kcal/mol): -1432.838362875
Atomization enthalpy at 298.15 K (kcal/mol): -1441.135914382
Atomization free energy at 298.15 K (kcal/mol): -1325.0523969631