Molecule SMILES: C#CCOC(C#C)C#N
Rotational constants A, B, C (GHz): 2.6936, 0.94715, 0.73259
Dipole moment mu (Debye): 3.0012
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1464.33
Zero-point vibrational energy (Hartree): 0.09655
Internal energy at 0 K (Hartree): -399.45697
Internal energy at 298.15 K (Hartree): -399.447388
Enthalpy at 298.15 K (Hartree): -399.446444
Free energy at 298.15 K (Hartree): -399.492347
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1493.3214453491
Atomization energy at 298.15 K (kcal/mol): -1499.75278509
Atomization enthalpy at 298.15 K (kcal/mol): -1507.456713083
Atomization free energy at 298.15 K (kcal/mol): -1399.385230576