Molecule SMILES: NC(=O)OCC(O)C=O
Rotational constants A, B, C (GHz): 3.69816, 0.77107, 0.69045
Dipole moment mu (Debye): 3.9364
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1569.1874
Zero-point vibrational energy (Hartree): 0.121803
Internal energy at 0 K (Hartree): -512.204942
Internal energy at 298.15 K (Hartree): -512.195179
Enthalpy at 298.15 K (Hartree): -512.194235
Free energy at 298.15 K (Hartree): -512.24135
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1552.310428894
Atomization energy at 298.15 K (kcal/mol): -1560.4034124671
Atomization enthalpy at 298.15 K (kcal/mol): -1569.29333247
Atomization free energy at 298.15 K (kcal/mol): -1444.882143112