Molecule SMILES: c1cnoc1C(=O)CO
Rotational constants A, B, C (GHz): 4.50165, 1.02664, 0.84034
Dipole moment mu (Debye): 1.2828
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1269.3503
Zero-point vibrational energy (Hartree): 0.099903
Internal energy at 0 K (Hartree): -473.817796
Internal energy at 298.15 K (Hartree): -473.809646
Enthalpy at 298.15 K (Hartree): -473.808702
Free energy at 298.15 K (Hartree): -473.851426
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1446.3913022571
Atomization energy at 298.15 K (kcal/mol): -1453.719979868
Atomization enthalpy at 298.15 K (kcal/mol): -1461.423907861
Atomization free energy at 298.15 K (kcal/mol): -1350.846781917