Molecule SMILES: CN=C1OC(C#N)C1O
Rotational constants A, B, C (GHz): 2.83709, 1.17105, 0.98858
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1213.7975
Zero-point vibrational energy (Hartree): 0.111078
Internal energy at 0 K (Hartree): -453.935327
Internal energy at 298.15 K (Hartree): -453.926256
Enthalpy at 298.15 K (Hartree): -453.925312
Free energy at 298.15 K (Hartree): -453.9699
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1507.872124041
Atomization energy at 298.15 K (kcal/mol): -1515.511418607
Atomization enthalpy at 298.15 K (kcal/mol): -1523.808342605
Atomization free energy at 298.15 K (kcal/mol): -1406.181780555