Molecule SMILES: CCOCC(O)C(N)=O
Rotational constants A, B, C (GHz): 2.74879, 0.95619, 0.81752
Dipole moment mu (Debye): 4.07
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1465.9285
Zero-point vibrational energy (Hartree): 0.169497
Internal energy at 0 K (Hartree): -477.450448
Internal energy at 298.15 K (Hartree): -477.440229
Enthalpy at 298.15 K (Hartree): -477.439285
Free energy at 298.15 K (Hartree): -477.486667
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -1842.3582663831
Atomization energy at 298.15 K (kcal/mol): -1853.719944337
Atomization enthalpy at 298.15 K (kcal/mol): -1864.98184836
Atomization free energy at 298.15 K (kcal/mol): -1708.3254815281