Molecule SMILES: CC1=COC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.18087, 1.37934, 0.9679
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1172.4934
Zero-point vibrational energy (Hartree): 0.125113
Internal energy at 0 K (Hartree): -437.93372
Internal energy at 298.15 K (Hartree): -437.925849
Enthalpy at 298.15 K (Hartree): -437.924905
Free energy at 298.15 K (Hartree): -437.965923
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1655.467888422
Atomization energy at 298.15 K (kcal/mol): -1664.749374041
Atomization enthalpy at 298.15 K (kcal/mol): -1673.6392940441
Atomization free energy at 298.15 K (kcal/mol): -1545.912974639