Molecule SMILES: CN=COC(C#C)C#C
Rotational constants A, B, C (GHz): 2.82594, 0.88385, 0.69702
Dipole moment mu (Debye): 2.7692
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1589.8686
Zero-point vibrational energy (Hartree): 0.119171
Internal energy at 0 K (Hartree): -400.653973
Internal energy at 298.15 K (Hartree): -400.64381
Enthalpy at 298.15 K (Hartree): -400.642866
Free energy at 298.15 K (Hartree): -400.690161
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -1616.599980962
Atomization energy at 298.15 K (kcal/mol): -1624.443843462
Atomization enthalpy at 298.15 K (kcal/mol): -1633.333763465
Atomization free energy at 298.15 K (kcal/mol): -1509.801714216