Molecule SMILES: OC1C(C#C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.90743, 1.21081, 1.0905
Dipole moment mu (Debye): 4.8485
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1118.2681
Zero-point vibrational energy (Hartree): 0.097938
Internal energy at 0 K (Hartree): -436.633214
Internal energy at 298.15 K (Hartree): -436.62432
Enthalpy at 298.15 K (Hartree): -436.623376
Free energy at 298.15 K (Hartree): -436.666596
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1467.2402887821
Atomization energy at 298.15 K (kcal/mol): -1474.102727206
Atomization enthalpy at 298.15 K (kcal/mol): -1481.806655199
Atomization free energy at 298.15 K (kcal/mol): -1371.7961698821