Molecule SMILES: OC(CC#N)C(O)C#C
Rotational constants A, B, C (GHz): 3.89614, 0.84121, 0.78583
Dipole moment mu (Debye): 6.1613
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1428.8518
Zero-point vibrational energy (Hartree): 0.121282
Internal energy at 0 K (Hartree): -437.853598
Internal energy at 298.15 K (Hartree): -437.843733
Enthalpy at 298.15 K (Hartree): -437.842789
Free energy at 298.15 K (Hartree): -437.88873
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1605.190612324
Atomization energy at 298.15 K (kcal/mol): -1613.2208449971
Atomization enthalpy at 298.15 K (kcal/mol): -1622.110765
Atomization free energy at 298.15 K (kcal/mol): -1497.4736724021