Molecule SMILES: CC(O)C1=NC(O)=CO1
Rotational constants A, B, C (GHz): 4.12486, 0.97583, 0.93253
Dipole moment mu (Debye): 1.2776
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1281.9536
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -475.053414
Internal energy at 298.15 K (Hartree): -475.044694
Enthalpy at 298.15 K (Hartree): -475.04375
Free energy at 298.15 K (Hartree): -475.087428
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1593.901097905
Atomization energy at 298.15 K (kcal/mol): -1602.6492008741
Atomization enthalpy at 298.15 K (kcal/mol): -1611.539120877
Atomization free energy at 298.15 K (kcal/mol): -1485.226579249