Molecule SMILES: CC(C)(CC#C)CC#C
Rotational constants A, B, C (GHz): 4.14387, 0.83458, 0.82502
Dipole moment mu (Debye): 0.2887
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1475.6555
Zero-point vibrational energy (Hartree): 0.177819
Internal energy at 0 K (Hartree): -349.89861
Internal energy at 298.15 K (Hartree): -349.887799
Enthalpy at 298.15 K (Hartree): -349.886855
Free energy at 298.15 K (Hartree): -349.933858
Heat capacity at 298.15 K (cal/mol K): 40.584
Atomization energy at 0 K (kcal/mol): -2054.7066844741
Atomization energy at 298.15 K (kcal/mol): -2066.58793988
Atomization enthalpy at 298.15 K (kcal/mol): -2078.442839908
Atomization free energy at 298.15 K (kcal/mol): -1914.455285429