Molecule SMILES: OC1CC(O)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.61012, 1.22305, 1.15811
Dipole moment mu (Debye): 4.0433
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1104.9078
Zero-point vibrational energy (Hartree): 0.098032
Internal energy at 0 K (Hartree): -473.81721
Internal energy at 298.15 K (Hartree): -473.808166
Enthalpy at 298.15 K (Hartree): -473.807222
Free energy at 298.15 K (Hartree): -473.851323
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1446.0235819831
Atomization energy at 298.15 K (kcal/mol): -1452.791266548
Atomization enthalpy at 298.15 K (kcal/mol): -1460.495194541
Atomization free energy at 298.15 K (kcal/mol): -1350.78214849