Molecule SMILES: CC(CO)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.0357, 1.49367, 1.09074
Dipole moment mu (Debye): 1.1975
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1157.9076
Zero-point vibrational energy (Hartree): 0.144932
Internal energy at 0 K (Hartree): -476.261785
Internal energy at 298.15 K (Hartree): -476.251553
Enthalpy at 298.15 K (Hartree): -476.250608
Free energy at 298.15 K (Hartree): -476.297087
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -1724.3131558301
Atomization energy at 298.15 K (kcal/mol): -1733.889570679
Atomization enthalpy at 298.15 K (kcal/mol): -1743.964855183
Atomization free energy at 298.15 K (kcal/mol): -1603.075906994