Molecule SMILES: C(CO)C(=O)NCCO
Rotational constants A, B, C (GHz): 4.13852, 0.60352, 0.54484
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1999.1712
Zero-point vibrational energy (Hartree): 0.169176
Internal energy at 0 K (Hartree): -477.443402
Internal energy at 298.15 K (Hartree): -477.432398
Enthalpy at 298.15 K (Hartree): -477.431454
Free energy at 298.15 K (Hartree): -477.481715
Heat capacity at 298.15 K (cal/mol K): 37.487
Atomization energy at 0 K (kcal/mol): -1837.936837969
Atomization energy at 298.15 K (kcal/mol): -1848.805921358
Atomization enthalpy at 298.15 K (kcal/mol): -1860.067825381
Atomization free energy at 298.15 K (kcal/mol): -1705.21805696