Molecule SMILES: CN=COC(C#C)C#N
Rotational constants A, B, C (GHz): 2.88304, 0.87795, 0.69659
Dipole moment mu (Debye): 3.4577
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1570.3725
Zero-point vibrational energy (Hartree): 0.108669
Internal energy at 0 K (Hartree): -416.756744
Internal energy at 298.15 K (Hartree): -416.746886
Enthalpy at 298.15 K (Hartree): -416.745941
Free energy at 298.15 K (Hartree): -416.792918
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1532.4855370571
Atomization energy at 298.15 K (kcal/mol): -1539.631609549
Atomization enthalpy at 298.15 K (kcal/mol): -1547.927906038
Atomization free energy at 298.15 K (kcal/mol): -1432.055859152