Molecule SMILES: CC(C)C#CCCC#C
Rotational constants A, B, C (GHz): 5.9313, 0.48683, 0.46321
Dipole moment mu (Debye): 0.7787
Isotropic polarizability alpha (Bohr^3): 96.07
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 2382.6313
Zero-point vibrational energy (Hartree): 0.179127
Internal energy at 0 K (Hartree): -349.90752
Internal energy at 298.15 K (Hartree): -349.896302
Enthalpy at 298.15 K (Hartree): -349.895358
Free energy at 298.15 K (Hartree): -349.946227
Heat capacity at 298.15 K (cal/mol K): 39.418
Atomization energy at 0 K (kcal/mol): -2060.297789664
Atomization energy at 298.15 K (kcal/mol): -2071.9236489071
Atomization enthalpy at 298.15 K (kcal/mol): -2083.778548935
Atomization free energy at 298.15 K (kcal/mol): -1922.2169442501