Molecule SMILES: CC#CC(OC=N)C#C
Rotational constants A, B, C (GHz): 2.38484, 0.88787, 0.67018
Dipole moment mu (Debye): 3.3624
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1655.5615
Zero-point vibrational energy (Hartree): 0.119941
Internal energy at 0 K (Hartree): -400.670674
Internal energy at 298.15 K (Hartree): -400.660148
Enthalpy at 298.15 K (Hartree): -400.659204
Free energy at 298.15 K (Hartree): -400.708866
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1627.0800087711
Atomization energy at 298.15 K (kcal/mol): -1634.696085504
Atomization enthalpy at 298.15 K (kcal/mol): -1643.586005507
Atomization free energy at 298.15 K (kcal/mol): -1521.539270061