Molecule SMILES: C#CC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 3.70775, 1.15867, 0.97506
Dipole moment mu (Debye): 2.047
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1155.6596
Zero-point vibrational energy (Hartree): 0.099632
Internal energy at 0 K (Hartree): -399.446914
Internal energy at 298.15 K (Hartree): -399.439318
Enthalpy at 298.15 K (Hartree): -399.438373
Free energy at 298.15 K (Hartree): -399.479165
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1487.0112148451
Atomization energy at 298.15 K (kcal/mol): -1494.6887874601
Atomization enthalpy at 298.15 K (kcal/mol): -1502.392087944
Atomization free energy at 298.15 K (kcal/mol): -1391.1134069381