Molecule SMILES: O=CC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.02528, 1.82546, 1.13286
Dipole moment mu (Debye): 3.3039
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.129
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1026.0587
Zero-point vibrational energy (Hartree): 0.074159
Internal energy at 0 K (Hartree): -472.604384
Internal energy at 298.15 K (Hartree): -472.595879
Enthalpy at 298.15 K (Hartree): -472.594935
Free energy at 298.15 K (Hartree): -472.639009
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1312.8159714631
Atomization energy at 298.15 K (kcal/mol): -1318.1447778911
Atomization enthalpy at 298.15 K (kcal/mol): -1324.6627138741
Atomization free energy at 298.15 K (kcal/mol): -1231.26678435