Molecule SMILES: CC(OC=N)C(=O)C=O
Rotational constants A, B, C (GHz): 3.04519, 1.00112, 0.85592
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1342.5904
Zero-point vibrational energy (Hartree): 0.120324
Internal energy at 0 K (Hartree): -475.029283
Internal energy at 298.15 K (Hartree): -475.019463
Enthalpy at 298.15 K (Hartree): -475.018519
Free energy at 298.15 K (Hartree): -475.065088
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1578.7586782261
Atomization energy at 298.15 K (kcal/mol): -1586.816521295
Atomization enthalpy at 298.15 K (kcal/mol): -1595.7064412981
Atomization free energy at 298.15 K (kcal/mol): -1471.208028189