Molecule SMILES: OC1C(C#N)C1(O)C#C
Rotational constants A, B, C (GHz): 2.76525, 1.2284, 1.07921
Dipole moment mu (Debye): 5.1945
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1127.827
Zero-point vibrational energy (Hartree): 0.097795
Internal energy at 0 K (Hartree): -436.632591
Internal energy at 298.15 K (Hartree): -436.623547
Enthalpy at 298.15 K (Hartree): -436.622603
Free energy at 298.15 K (Hartree): -436.666182
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1466.849350675
Atomization energy at 298.15 K (kcal/mol): -1473.617662749
Atomization enthalpy at 298.15 K (kcal/mol): -1481.321590742
Atomization free energy at 298.15 K (kcal/mol): -1371.536381156