Molecule SMILES: CC(CC=O)OC(N)=O
Rotational constants A, B, C (GHz): 2.50104, 0.93494, 0.77402
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1485.3338
Zero-point vibrational energy (Hartree): 0.144546
Internal energy at 0 K (Hartree): -476.282373
Internal energy at 298.15 K (Hartree): -476.27204
Enthalpy at 298.15 K (Hartree): -476.271096
Free energy at 298.15 K (Hartree): -476.319064
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1737.2323111221
Atomization energy at 298.15 K (kcal/mol): -1746.7453475621
Atomization enthalpy at 298.15 K (kcal/mol): -1756.8212595751
Atomization free energy at 298.15 K (kcal/mol): -1616.8666722871