Molecule SMILES: C(COC(=O)NC=O)O
Rotational constants A, B, C (GHz): 5.0986, 0.6929, 0.63338
Dipole moment mu (Debye): 4.2868
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1687.669
Zero-point vibrational energy (Hartree): 0.122629
Internal energy at 0 K (Hartree): -512.210406
Internal energy at 298.15 K (Hartree): -512.200721
Enthalpy at 298.15 K (Hartree): -512.199777
Free energy at 298.15 K (Hartree): -512.246948
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1555.7391380701
Atomization energy at 298.15 K (kcal/mol): -1563.881067345
Atomization enthalpy at 298.15 K (kcal/mol): -1572.770987348
Atomization free energy at 298.15 K (kcal/mol): -1448.3949384941