Molecule SMILES: CC(=O)C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.06132, 1.22122, 1.01623
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1158.5096
Zero-point vibrational energy (Hartree): 0.123591
Internal energy at 0 K (Hartree): -437.898359
Internal energy at 298.15 K (Hartree): -437.890369
Enthalpy at 298.15 K (Hartree): -437.889425
Free energy at 298.15 K (Hartree): -437.931679
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1633.2785426731
Atomization energy at 298.15 K (kcal/mol): -1642.4853547211
Atomization enthalpy at 298.15 K (kcal/mol): -1651.375274724
Atomization free energy at 298.15 K (kcal/mol): -1524.424556443