Molecule SMILES: COC(C)(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.08534, 1.40189, 1.16623
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1174.0277
Zero-point vibrational energy (Hartree): 0.16797
Internal energy at 0 K (Hartree): -477.442661
Internal energy at 298.15 K (Hartree): -477.43183
Enthalpy at 298.15 K (Hartree): -477.430886
Free energy at 298.15 K (Hartree): -477.478138
Heat capacity at 298.15 K (cal/mol K): 39.262
Atomization energy at 0 K (kcal/mol): -1837.4718538001
Atomization energy at 298.15 K (kcal/mol): -1848.449496246
Atomization enthalpy at 298.15 K (kcal/mol): -1859.711400269
Atomization free energy at 298.15 K (kcal/mol): -1702.973457267