Molecule SMILES: C1C(=NO)C(=O)CO1
Rotational constants A, B, C (GHz): 3.63253, 1.87296, 1.26723
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 59.37
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 884.1224
Zero-point vibrational energy (Hartree): 0.094807
Internal energy at 0 K (Hartree): -435.696079
Internal energy at 298.15 K (Hartree): -435.68893
Enthalpy at 298.15 K (Hartree): -435.687985
Free energy at 298.15 K (Hartree): -435.727791
Heat capacity at 298.15 K (cal/mol K): 25.662
Atomization energy at 0 K (kcal/mol): -1273.860840252
Atomization energy at 298.15 K (kcal/mol): -1280.928474119
Atomization enthalpy at 298.15 K (kcal/mol): -1288.039406107
Atomization free energy at 298.15 K (kcal/mol): -1186.239876055