Molecule SMILES: NC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 4.44417, 2.08939, 1.63351
Dipole moment mu (Debye): 1.8522
Isotropic polarizability alpha (Bohr^3): 47.74
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 727.7918
Zero-point vibrational energy (Hartree): 0.088835
Internal energy at 0 K (Hartree): -397.692021
Internal energy at 298.15 K (Hartree): -397.684852
Enthalpy at 298.15 K (Hartree): -397.683908
Free energy at 298.15 K (Hartree): -397.723425
Heat capacity at 298.15 K (cal/mol K): 25.313
Atomization energy at 0 K (kcal/mol): -1175.162459678
Atomization energy at 298.15 K (kcal/mol): -1181.328363112
Atomization enthalpy at 298.15 K (kcal/mol): -1187.847554113
Atomization free energy at 298.15 K (kcal/mol): -1096.475341114