Molecule SMILES: CC(O)(CC=O)C(N)=O
Rotational constants A, B, C (GHz): 2.96712, 1.11645, 1.03426
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1212.5196
Zero-point vibrational energy (Hartree): 0.144417
Internal energy at 0 K (Hartree): -476.274836
Internal energy at 298.15 K (Hartree): -476.264832
Enthalpy at 298.15 K (Hartree): -476.263887
Free energy at 298.15 K (Hartree): -476.309882
Heat capacity at 298.15 K (cal/mol K): 36.525
Atomization energy at 0 K (kcal/mol): -1732.5027757891
Atomization energy at 298.15 K (kcal/mol): -1742.2222626901
Atomization enthalpy at 298.15 K (kcal/mol): -1752.2975471941
Atomization free energy at 298.15 K (kcal/mol): -1611.1048846491