Molecule SMILES: CC(O)(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.66933, 1.24598, 1.06619
Dipole moment mu (Debye): 3.6891
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1154.8545
Zero-point vibrational energy (Hartree): 0.119783
Internal energy at 0 K (Hartree): -437.849246
Internal energy at 298.15 K (Hartree): -437.83903
Enthalpy at 298.15 K (Hartree): -437.838086
Free energy at 298.15 K (Hartree): -437.883972
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -1602.4596931561
Atomization energy at 298.15 K (kcal/mol): -1610.26967017
Atomization enthalpy at 298.15 K (kcal/mol): -1619.159590173
Atomization free energy at 298.15 K (kcal/mol): -1494.4879845801