Molecule SMILES: O=CC1(OC1C#N)C=O
Rotational constants A, B, C (GHz): 2.84094, 1.25902, 1.05479
Dipole moment mu (Debye): 3.8902
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1095.3399
Zero-point vibrational energy (Hartree): 0.073649
Internal energy at 0 K (Hartree): -472.606273
Internal energy at 298.15 K (Hartree): -472.597738
Enthalpy at 298.15 K (Hartree): -472.596794
Free energy at 298.15 K (Hartree): -472.640138
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1314.0013359641
Atomization energy at 298.15 K (kcal/mol): -1319.311317122
Atomization enthalpy at 298.15 K (kcal/mol): -1325.829253105
Atomization free energy at 298.15 K (kcal/mol): -1231.975242011