Molecule SMILES: OCCC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.57664, 1.08304, 0.98164
Dipole moment mu (Debye): 2.5463
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1279.9759
Zero-point vibrational energy (Hartree): 0.14587
Internal energy at 0 K (Hartree): -476.229784
Internal energy at 298.15 K (Hartree): -476.219885
Enthalpy at 298.15 K (Hartree): -476.218941
Free energy at 298.15 K (Hartree): -476.265023
Heat capacity at 298.15 K (cal/mol K): 35.041
Atomization energy at 0 K (kcal/mol): -1704.2322403211
Atomization energy at 298.15 K (kcal/mol): -1714.017615667
Atomization enthalpy at 298.15 K (kcal/mol): -1724.09352768
Atomization free energy at 298.15 K (kcal/mol): -1582.955458418