Molecule SMILES: N=COC(C#C)C#C
Rotational constants A, B, C (GHz): 2.88059, 1.48621, 1.02121
Dipole moment mu (Debye): 3.3339
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1087.7643
Zero-point vibrational energy (Hartree): 0.091654
Internal energy at 0 K (Hartree): -361.368716
Internal energy at 298.15 K (Hartree): -361.360092
Enthalpy at 298.15 K (Hartree): -361.359148
Free energy at 298.15 K (Hartree): -361.402648
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1341.789317011
Atomization energy at 298.15 K (kcal/mol): -1347.932630121
Atomization enthalpy at 298.15 K (kcal/mol): -1355.044189618
Atomization free energy at 298.15 K (kcal/mol): -1256.073470138