Molecule SMILES: COCCCC(C)C#C
Rotational constants A, B, C (GHz): 4.69411, 0.52743, 0.48858
Dipole moment mu (Debye): 0.8667
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 2267.9145
Zero-point vibrational energy (Hartree): 0.202369
Internal energy at 0 K (Hartree): -388.252206
Internal energy at 298.15 K (Hartree): -388.24072
Enthalpy at 298.15 K (Hartree): -388.239776
Free energy at 298.15 K (Hartree): -388.290003
Heat capacity at 298.15 K (cal/mol K): 40.285
Atomization energy at 0 K (kcal/mol): -2139.5728841611
Atomization energy at 298.15 K (kcal/mol): -2152.8070489711
Atomization enthalpy at 298.15 K (kcal/mol): -2165.847941009
Atomization free energy at 298.15 K (kcal/mol): -1987.294020113