Molecule SMILES: COCC#CCC#C
Rotational constants A, B, C (GHz): 8.20767, 0.63366, 0.61449
Dipole moment mu (Debye): 1.0989
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1795.6702
Zero-point vibrational energy (Hartree): 0.126867
Internal energy at 0 K (Hartree): -346.519817
Internal energy at 298.15 K (Hartree): -346.510201
Enthalpy at 298.15 K (Hartree): -346.509257
Free energy at 298.15 K (Hartree): -346.55619
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1584.86810585
Atomization energy at 298.15 K (kcal/mol): -1593.055215773
Atomization enthalpy at 298.15 K (kcal/mol): -1601.945763285
Atomization free energy at 298.15 K (kcal/mol): -1480.935672707