Molecule SMILES: C(CNC(=O)C=O)CO
Rotational constants A, B, C (GHz): 5.59471, 0.5254, 0.51043
Dipole moment mu (Debye): 5.3214
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 2087.0677
Zero-point vibrational energy (Hartree): 0.144971
Internal energy at 0 K (Hartree): -476.241696
Internal energy at 298.15 K (Hartree): -476.231181
Enthalpy at 298.15 K (Hartree): -476.230237
Free energy at 298.15 K (Hartree): -476.27954
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1711.707127529
Atomization energy at 298.15 K (kcal/mol): -1721.105957331
Atomization enthalpy at 298.15 K (kcal/mol): -1731.181869344
Atomization free energy at 298.15 K (kcal/mol): -1592.065006571