Molecule SMILES: CC(O)C(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.2045, 1.35191, 1.22933
Dipole moment mu (Debye): 2.8141
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1154.8736
Zero-point vibrational energy (Hartree): 0.16791
Internal energy at 0 K (Hartree): -477.46489
Internal energy at 298.15 K (Hartree): -477.454175
Enthalpy at 298.15 K (Hartree): -477.453231
Free energy at 298.15 K (Hartree): -477.500007
Heat capacity at 298.15 K (cal/mol K): 39.998
Atomization energy at 0 K (kcal/mol): -1851.4207513611
Atomization energy at 298.15 K (kcal/mol): -1862.4711848511
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7330888741
Atomization free energy at 298.15 K (kcal/mol): -1716.696451588