Molecule SMILES: COCC#C
Rotational constants A, B, C (GHz): 29.26507, 2.42505, 2.30445
Dipole moment mu (Debye): 1.3623
Isotropic polarizability alpha (Bohr^3): 45.04
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 532.4302
Zero-point vibrational energy (Hartree): 0.088734
Internal energy at 0 K (Hartree): -231.092208
Internal energy at 298.15 K (Hartree): -231.086089
Enthalpy at 298.15 K (Hartree): -231.085144
Free energy at 298.15 K (Hartree): -231.121215
Heat capacity at 298.15 K (cal/mol K): 20.194
Atomization energy at 0 K (kcal/mol): -1028.426382627
Atomization energy at 298.15 K (kcal/mol): -1034.363245276
Atomization enthalpy at 298.15 K (kcal/mol): -1040.290067781
Atomization free energy at 298.15 K (kcal/mol): -960.624035177