Molecule SMILES: C#CC1OC1C#CC#N
Rotational constants A, B, C (GHz): 3.12428, 0.87859, 0.71517
Dipole moment mu (Debye): 4.2771
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1457.89
Zero-point vibrational energy (Hartree): 0.075212
Internal energy at 0 K (Hartree): -398.266034
Internal energy at 298.15 K (Hartree): -398.257628
Enthalpy at 298.15 K (Hartree): -398.256684
Free energy at 298.15 K (Hartree): -398.300016
Heat capacity at 298.15 K (cal/mol K): 29.503
Atomization energy at 0 K (kcal/mol): -1373.8500068391
Atomization energy at 298.15 K (kcal/mol): -1379.2421916761
Atomization enthalpy at 298.15 K (kcal/mol): -1385.760127659
Atomization free energy at 298.15 K (kcal/mol): -1292.4093787831