Molecule SMILES: COC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 3.26291, 0.75737, 0.62975
Dipole moment mu (Debye): 5.4917
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1672.6615
Zero-point vibrational energy (Hartree): 0.097784
Internal energy at 0 K (Hartree): -399.472234
Internal energy at 298.15 K (Hartree): -399.462669
Enthalpy at 298.15 K (Hartree): -399.461724
Free energy at 298.15 K (Hartree): -399.507509
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1502.8997427251
Atomization energy at 298.15 K (kcal/mol): -1509.3417501191
Atomization enthalpy at 298.15 K (kcal/mol): -1517.045050603
Atomization free energy at 298.15 K (kcal/mol): -1408.8995220341