Molecule SMILES: CC(O)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.39099, 1.56402, 1.1843
Dipole moment mu (Debye): 2.921
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 993.1677
Zero-point vibrational energy (Hartree): 0.11674
Internal energy at 0 K (Hartree): -436.986125
Internal energy at 298.15 K (Hartree): -436.977253
Enthalpy at 298.15 K (Hartree): -436.976309
Free energy at 298.15 K (Hartree): -437.019744
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1455.5246957521
Atomization energy at 298.15 K (kcal/mol): -1463.2882371
Atomization enthalpy at 298.15 K (kcal/mol): -1471.585788607
Atomization free energy at 298.15 K (kcal/mol): -1355.729429446