Molecule SMILES: C(CNC(=O)CO)C=O
Rotational constants A, B, C (GHz): 5.71603, 0.57768, 0.55516
Dipole moment mu (Debye): 2.7963
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1922.2637
Zero-point vibrational energy (Hartree): 0.145073
Internal energy at 0 K (Hartree): -476.256666
Internal energy at 298.15 K (Hartree): -476.246285
Enthalpy at 298.15 K (Hartree): -476.24534
Free energy at 298.15 K (Hartree): -476.294569
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1721.100937259
Atomization energy at 298.15 K (kcal/mol): -1730.583853267
Atomization enthalpy at 298.15 K (kcal/mol): -1740.659137771
Atomization free energy at 298.15 K (kcal/mol): -1601.4958393321