Molecule SMILES: C(COC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 5.94922, 0.59452, 0.55012
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1835.6611
Zero-point vibrational energy (Hartree): 0.097935
Internal energy at 0 K (Hartree): -473.855599
Internal energy at 298.15 K (Hartree): -473.846173
Enthalpy at 298.15 K (Hartree): -473.845229
Free energy at 298.15 K (Hartree): -473.892212
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1470.1130249841
Atomization energy at 298.15 K (kcal/mol): -1476.641001111
Atomization enthalpy at 298.15 K (kcal/mol): -1484.344929104
Atomization free energy at 298.15 K (kcal/mol): -1376.440363991