Molecule SMILES: OC(C#N)C1C2COC12
Rotational constants A, B, C (GHz): 3.34698, 1.14485, 1.01521
Dipole moment mu (Debye): 4.5823
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1171.1887
Zero-point vibrational energy (Hartree): 0.123959
Internal energy at 0 K (Hartree): -437.835099
Internal energy at 298.15 K (Hartree): -437.826882
Enthalpy at 298.15 K (Hartree): -437.825938
Free energy at 298.15 K (Hartree): -437.868608
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1593.5823233331
Atomization energy at 298.15 K (kcal/mol): -1602.6466908381
Atomization enthalpy at 298.15 K (kcal/mol): -1611.536610841
Atomization free energy at 298.15 K (kcal/mol): -1484.846936304