Molecule SMILES: C(C(=O)C=O)OC(=O)N
Rotational constants A, B, C (GHz): 4.47264, 0.82332, 0.81442
Dipole moment mu (Debye): 3.7381
Isotropic polarizability alpha (Bohr^3): 59.54
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1388.9304
Zero-point vibrational energy (Hartree): 0.097689
Internal energy at 0 K (Hartree): -511.005144
Internal energy at 298.15 K (Hartree): -510.995747
Enthalpy at 298.15 K (Hartree): -510.994803
Free energy at 298.15 K (Hartree): -511.041073
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1427.278005626
Atomization energy at 298.15 K (kcal/mol): -1433.823552005
Atomization enthalpy at 298.15 K (kcal/mol): -1441.527479998
Atomization free energy at 298.15 K (kcal/mol): -1332.920104805