Molecule SMILES: C#CC#CC#CCCO
Rotational constants A, B, C (GHz): 16.96055, 0.38844, 0.38155
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 110.76
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 2665.39
Zero-point vibrational energy (Hartree): 0.109977
Internal energy at 0 K (Hartree): -383.414341
Internal energy at 298.15 K (Hartree): -383.404414
Enthalpy at 298.15 K (Hartree): -383.403469
Free energy at 298.15 K (Hartree): -383.45007
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1615.175535532
Atomization energy at 298.15 K (kcal/mol): -1622.279564921
Atomization enthalpy at 298.15 K (kcal/mol): -1630.57586141
Atomization free energy at 298.15 K (kcal/mol): -1515.0828299601