Molecule SMILES: OC(C#C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.08242, 1.41304, 1.26834
Dipole moment mu (Debye): 2.3872
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1075.3985
Zero-point vibrational energy (Hartree): 0.097608
Internal energy at 0 K (Hartree): -436.620988
Internal energy at 298.15 K (Hartree): -436.611896
Enthalpy at 298.15 K (Hartree): -436.610951
Free energy at 298.15 K (Hartree): -436.655214
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1459.5683637481
Atomization energy at 298.15 K (kcal/mol): -1466.30655539
Atomization enthalpy at 298.15 K (kcal/mol): -1474.009855874
Atomization free energy at 298.15 K (kcal/mol): -1364.6538624441