Molecule SMILES: OCCC(O)CNC=O
Rotational constants A, B, C (GHz): 4.30288, 0.58498, 0.53538
Dipole moment mu (Debye): 4.1921
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1999.8736
Zero-point vibrational energy (Hartree): 0.169214
Internal energy at 0 K (Hartree): -477.438777
Internal energy at 298.15 K (Hartree): -477.428053
Enthalpy at 298.15 K (Hartree): -477.427109
Free energy at 298.15 K (Hartree): -477.476022
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1835.0346088441
Atomization energy at 298.15 K (kcal/mol): -1846.079394753
Atomization enthalpy at 298.15 K (kcal/mol): -1857.341298776
Atomization free energy at 298.15 K (kcal/mol): -1701.645648223