Molecule SMILES: OC(C#N)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.87249, 1.2903, 1.06261
Dipole moment mu (Debye): 3.4482
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1112.0259
Zero-point vibrational energy (Hartree): 0.097962
Internal energy at 0 K (Hartree): -436.622302
Internal energy at 298.15 K (Hartree): -436.61341
Enthalpy at 298.15 K (Hartree): -436.612466
Free energy at 298.15 K (Hartree): -436.656382
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1460.392910574
Atomization energy at 298.15 K (kcal/mol): -1467.2566040161
Atomization enthalpy at 298.15 K (kcal/mol): -1474.960532009
Atomization free energy at 298.15 K (kcal/mol): -1365.3867929561