Molecule SMILES: CC(O)C(=N)OC(N)=O
Rotational constants A, B, C (GHz): 3.38616, 0.97794, 0.80223
Dipole moment mu (Debye): 5.0175
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1395.3289
Zero-point vibrational energy (Hartree): 0.133651
Internal energy at 0 K (Hartree): -492.335366
Internal energy at 298.15 K (Hartree): -492.325228
Enthalpy at 298.15 K (Hartree): -492.324284
Free energy at 298.15 K (Hartree): -492.371454
Heat capacity at 298.15 K (cal/mol K): 35.489
Atomization energy at 0 K (kcal/mol): -1621.8817242151
Atomization energy at 298.15 K (kcal/mol): -1630.627944657
Atomization enthalpy at 298.15 K (kcal/mol): -1640.110860665
Atomization free energy at 298.15 K (kcal/mol): -1507.5150714201