Molecule SMILES: OC1C(O)C2C1C1CN21
Rotational constants A, B, C (GHz): 3.23433, 1.44169, 1.20431
Dipole moment mu (Debye): 1.4479
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1045.2421
Zero-point vibrational energy (Hartree): 0.148258
Internal energy at 0 K (Hartree): -438.995449
Internal energy at 298.15 K (Hartree): -438.98782
Enthalpy at 298.15 K (Hartree): -438.986876
Free energy at 298.15 K (Hartree): -439.027238
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1693.8607715691
Atomization energy at 298.15 K (kcal/mol): -1705.071219854
Atomization enthalpy at 298.15 K (kcal/mol): -1715.147131867
Atomization free energy at 298.15 K (kcal/mol): -1570.6751072881