Molecule SMILES: CC(O)(C#N)C(=O)C=O
Rotational constants A, B, C (GHz): 1.95007, 1.60226, 1.28074
Dipole moment mu (Debye): 2.5674
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.1281
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1045.3622
Zero-point vibrational energy (Hartree): 0.096859
Internal energy at 0 K (Hartree): -473.840584
Internal energy at 298.15 K (Hartree): -473.831161
Enthalpy at 298.15 K (Hartree): -473.830217
Free energy at 298.15 K (Hartree): -473.875098
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1460.690977349
Atomization energy at 298.15 K (kcal/mol): -1467.2208360031
Atomization enthalpy at 298.15 K (kcal/mol): -1474.9247639961
Atomization free energy at 298.15 K (kcal/mol): -1365.701174965