Molecule SMILES: COC(CC=O)C(N)=O
Rotational constants A, B, C (GHz): 2.23866, 1.06419, 0.81092
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1415.8562
Zero-point vibrational energy (Hartree): 0.143825
Internal energy at 0 K (Hartree): -476.248169
Internal energy at 298.15 K (Hartree): -476.237401
Enthalpy at 298.15 K (Hartree): -476.236457
Free energy at 298.15 K (Hartree): -476.285683
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1715.7689932861
Atomization energy at 298.15 K (kcal/mol): -1725.009063311
Atomization enthalpy at 298.15 K (kcal/mol): -1735.084975324
Atomization free energy at 298.15 K (kcal/mol): -1595.919794358