Molecule SMILES: CC(O)C1=NC(O)=CN1
Rotational constants A, B, C (GHz): 3.59771, 1.09109, 0.88227
Dipole moment mu (Debye): 2.7538
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1288.3475
Zero-point vibrational energy (Hartree): 0.136173
Internal energy at 0 K (Hartree): -455.187028
Internal energy at 298.15 K (Hartree): -455.178137
Enthalpy at 298.15 K (Hartree): -455.177193
Free energy at 298.15 K (Hartree): -455.221385
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1665.474146936
Atomization energy at 298.15 K (kcal/mol): -1675.00349861
Atomization enthalpy at 298.15 K (kcal/mol): -1684.486414618
Atomization free energy at 298.15 K (kcal/mol): -1550.277299734