Molecule SMILES: COCCCC#C
Rotational constants A, B, C (GHz): 14.94312, 0.85616, 0.82644
Dipole moment mu (Debye): 1.4662
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1353.7607
Zero-point vibrational energy (Hartree): 0.145784
Internal energy at 0 K (Hartree): -309.675176
Internal energy at 298.15 K (Hartree): -309.666397
Enthalpy at 298.15 K (Hartree): -309.665453
Free energy at 298.15 K (Hartree): -309.708791
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1585.862707615
Atomization energy at 298.15 K (kcal/mol): -1595.462967806
Atomization enthalpy at 298.15 K (kcal/mol): -1604.947138832
Atomization free energy at 298.15 K (kcal/mol): -1475.955761283