Molecule SMILES: CC(OCC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.95058, 0.80256, 0.70253
Dipole moment mu (Debye): 2.9301
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1545.2882
Zero-point vibrational energy (Hartree): 0.143982
Internal energy at 0 K (Hartree): -476.253485
Internal energy at 298.15 K (Hartree): -476.243128
Enthalpy at 298.15 K (Hartree): -476.242183
Free energy at 298.15 K (Hartree): -476.290497
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -1719.1048311301
Atomization energy at 298.15 K (kcal/mol): -1728.6028073541
Atomization enthalpy at 298.15 K (kcal/mol): -1738.6780918581
Atomization free energy at 298.15 K (kcal/mol): -1598.940622684