Molecule SMILES: CC(OC(N)=O)C(C)=O
Rotational constants A, B, C (GHz): 2.45845, 1.23964, 1.03082
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1240.2255
Zero-point vibrational energy (Hartree): 0.144606
Internal energy at 0 K (Hartree): -476.292978
Internal energy at 298.15 K (Hartree): -476.282692
Enthalpy at 298.15 K (Hartree): -476.281748
Free energy at 298.15 K (Hartree): -476.328909
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -1743.8870440671
Atomization energy at 298.15 K (kcal/mol): -1753.42957343
Atomization enthalpy at 298.15 K (kcal/mol): -1763.505485443
Atomization free energy at 298.15 K (kcal/mol): -1623.044498392