Molecule SMILES: CC(=O)C(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.16012, 1.42573, 1.26025
Dipole moment mu (Debye): 4.3329
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1111.7713
Zero-point vibrational energy (Hartree): 0.143467
Internal energy at 0 K (Hartree): -476.274887
Internal energy at 298.15 K (Hartree): -476.26426
Enthalpy at 298.15 K (Hartree): -476.263316
Free energy at 298.15 K (Hartree): -476.310507
Heat capacity at 298.15 K (cal/mol K): 38.055
Atomization energy at 0 K (kcal/mol): -1732.5347787481
Atomization energy at 298.15 K (kcal/mol): -1741.863327542
Atomization enthalpy at 298.15 K (kcal/mol): -1751.939239555
Atomization free energy at 298.15 K (kcal/mol): -1611.497077774