Molecule SMILES: CC(OC=N)(C#C)C#C
Rotational constants A, B, C (GHz): 2.17257, 1.26581, 1.02478
Dipole moment mu (Debye): 3.5564
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1232.1462
Zero-point vibrational energy (Hartree): 0.119248
Internal energy at 0 K (Hartree): -400.661677
Internal energy at 298.15 K (Hartree): -400.651698
Enthalpy at 298.15 K (Hartree): -400.650754
Free energy at 298.15 K (Hartree): -400.696501
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1621.434310298
Atomization energy at 298.15 K (kcal/mol): -1629.393634454
Atomization enthalpy at 298.15 K (kcal/mol): -1638.283554457
Atomization free energy at 298.15 K (kcal/mol): -1513.780121276