Molecule SMILES: COCCC#CCC#C
Rotational constants A, B, C (GHz): 4.30598, 0.48751, 0.45265
Dipole moment mu (Debye): 0.8972
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 2384.0863
Zero-point vibrational energy (Hartree): 0.155528
Internal energy at 0 K (Hartree): -385.814482
Internal energy at 298.15 K (Hartree): -385.803526
Enthalpy at 298.15 K (Hartree): -385.802582
Free energy at 298.15 K (Hartree): -385.854421
Heat capacity at 298.15 K (cal/mol K): 37.079
Atomization energy at 0 K (kcal/mol): -1865.582374473
Atomization energy at 298.15 K (kcal/mol): -1875.594908077
Atomization enthalpy at 298.15 K (kcal/mol): -1886.263816095
Atomization free energy at 298.15 K (kcal/mol): -1741.3895582471