Molecule SMILES: C#CCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.85918, 1.77241, 1.27442
Dipole moment mu (Debye): 1.9035
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 954.9912
Zero-point vibrational energy (Hartree): 0.103447
Internal energy at 0 K (Hartree): -345.305657
Internal energy at 298.15 K (Hartree): -345.297435
Enthalpy at 298.15 K (Hartree): -345.29649
Free energy at 298.15 K (Hartree): -345.338436
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1450.823398324
Atomization energy at 298.15 K (kcal/mol): -1458.1081503051
Atomization enthalpy at 298.15 K (kcal/mol): -1465.812078298
Atomization free energy at 298.15 K (kcal/mol): -1358.0066596071