Molecule SMILES: COCC#CC#C
Rotational constants A, B, C (GHz): 22.56192, 0.86012, 0.83728
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1304.394
Zero-point vibrational energy (Hartree): 0.098912
Internal energy at 0 K (Hartree): -307.244627
Internal energy at 298.15 K (Hartree): -307.236613
Enthalpy at 298.15 K (Hartree): -307.235668
Free energy at 298.15 K (Hartree): -307.277
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1316.374575002
Atomization energy at 298.15 K (kcal/mol): -1322.900668602
Atomization enthalpy at 298.15 K (kcal/mol): -1330.012228099
Atomization free energy at 298.15 K (kcal/mol): -1232.430186036