Molecule SMILES: OCC(=N)OC(=O)CO
Rotational constants A, B, C (GHz): 5.2573, 0.73791, 0.65232
Dipole moment mu (Debye): 1.5305
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1621.8221
Zero-point vibrational energy (Hartree): 0.121188
Internal energy at 0 K (Hartree): -512.183583
Internal energy at 298.15 K (Hartree): -512.173723
Enthalpy at 298.15 K (Hartree): -512.172779
Free energy at 298.15 K (Hartree): -512.219652
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1538.9074641631
Atomization energy at 298.15 K (kcal/mol): -1546.939579363
Atomization enthalpy at 298.15 K (kcal/mol): -1555.829499366
Atomization free energy at 298.15 K (kcal/mol): -1431.26645283