Molecule SMILES: C#CC#CC#CC1CO1
Rotational constants A, B, C (GHz): 15.3627, 0.44932, 0.44897
Dipole moment mu (Debye): 1.6834
Isotropic polarizability alpha (Bohr^3): 110.84
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 2285.8734
Zero-point vibrational energy (Hartree): 0.08696
Internal energy at 0 K (Hartree): -382.187235
Internal energy at 298.15 K (Hartree): -382.178517
Enthalpy at 298.15 K (Hartree): -382.177573
Free energy at 298.15 K (Hartree): -382.221523
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1473.0070964921
Atomization energy at 298.15 K (kcal/mol): -1479.0926787741
Atomization enthalpy at 298.15 K (kcal/mol): -1486.203610762
Atomization free energy at 298.15 K (kcal/mol): -1385.3811122231