Molecule SMILES: CC(O)(CO)C(N)=O
Rotational constants A, B, C (GHz): 3.07903, 1.53458, 1.42002
Dipole moment mu (Debye): 2.9983
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 958.4544
Zero-point vibrational energy (Hartree): 0.139951
Internal energy at 0 K (Hartree): -438.170758
Internal energy at 298.15 K (Hartree): -438.161302
Enthalpy at 298.15 K (Hartree): -438.160358
Free energy at 298.15 K (Hartree): -438.2046
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1571.0409450351
Atomization energy at 298.15 K (kcal/mol): -1580.215126615
Atomization enthalpy at 298.15 K (kcal/mol): -1589.698670132
Atomization free energy at 298.15 K (kcal/mol): -1458.0146514641