Molecule SMILES: CC(CO)OCC(N)=O
Rotational constants A, B, C (GHz): 2.70415, 1.12584, 0.90341
Dipole moment mu (Debye): 4.1511
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1336.533
Zero-point vibrational energy (Hartree): 0.169679
Internal energy at 0 K (Hartree): -477.443542
Internal energy at 298.15 K (Hartree): -477.433324
Enthalpy at 298.15 K (Hartree): -477.432379
Free energy at 298.15 K (Hartree): -477.479457
Heat capacity at 298.15 K (cal/mol K): 36.937
Atomization energy at 0 K (kcal/mol): -1838.0246892291
Atomization energy at 298.15 K (kcal/mol): -1849.386994692
Atomization enthalpy at 298.15 K (kcal/mol): -1860.648271206
Atomization free energy at 298.15 K (kcal/mol): -1703.8011416381