Molecule SMILES: CCOC(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.89209, 1.26374, 0.91288
Dipole moment mu (Debye): 1.9724
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1369.5426
Zero-point vibrational energy (Hartree): 0.169377
Internal energy at 0 K (Hartree): -477.447257
Internal energy at 298.15 K (Hartree): -477.436693
Enthalpy at 298.15 K (Hartree): -477.435749
Free energy at 298.15 K (Hartree): -477.484616
Heat capacity at 298.15 K (cal/mol K): 37.262
Atomization energy at 0 K (kcal/mol): -1840.3558851641
Atomization energy at 298.15 K (kcal/mol): -1851.501072513
Atomization enthalpy at 298.15 K (kcal/mol): -1862.762976536
Atomization free energy at 298.15 K (kcal/mol): -1707.038460569