Molecule SMILES: C(C=O)NC(=O)CO
Rotational constants A, B, C (GHz): 4.16264, 0.98532, 0.84786
Dipole moment mu (Debye): 3.5501
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1288.7078
Zero-point vibrational energy (Hartree): 0.116803
Internal energy at 0 K (Hartree): -436.966139
Internal energy at 298.15 K (Hartree): -436.957213
Enthalpy at 298.15 K (Hartree): -436.956269
Free energy at 298.15 K (Hartree): -437.001119
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1442.983300878
Atomization energy at 298.15 K (kcal/mol): -1450.71295674
Atomization enthalpy at 298.15 K (kcal/mol): -1459.010508247
Atomization free energy at 298.15 K (kcal/mol): -1344.0420743211