Molecule SMILES: OCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.54994, 1.29502, 0.90234
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1208.0351
Zero-point vibrational energy (Hartree): 0.116433
Internal energy at 0 K (Hartree): -399.810058
Internal energy at 298.15 K (Hartree): -399.800915
Enthalpy at 298.15 K (Hartree): -399.79997
Free energy at 298.15 K (Hartree): -399.84512
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1481.7169214121
Atomization energy at 298.15 K (kcal/mol): -1489.31103533
Atomization enthalpy at 298.15 K (kcal/mol): -1497.607959328
Atomization free energy at 298.15 K (kcal/mol): -1383.083174265