Molecule SMILES: CC(O)(C1CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.40818, 1.3183, 1.2529
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1113.0239
Zero-point vibrational energy (Hartree): 0.145529
Internal energy at 0 K (Hartree): -476.237385
Internal energy at 298.15 K (Hartree): -476.227827
Enthalpy at 298.15 K (Hartree): -476.226882
Free energy at 298.15 K (Hartree): -476.271793
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1709.0019362301
Atomization energy at 298.15 K (kcal/mol): -1719.001292145
Atomization enthalpy at 298.15 K (kcal/mol): -1729.076576649
Atomization free energy at 298.15 K (kcal/mol): -1587.2036943481