Molecule SMILES: C#CC#CC1CCCO1
Rotational constants A, B, C (GHz): 4.2448, 0.75894, 0.74872
Dipole moment mu (Debye): 1.9023
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1562.9655
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -384.639657
Internal energy at 298.15 K (Hartree): -384.630862
Enthalpy at 298.15 K (Hartree): -384.629918
Free energy at 298.15 K (Hartree): -384.674411
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1756.2207334621
Atomization energy at 298.15 K (kcal/mol): -1765.8122085271
Atomization enthalpy at 298.15 K (kcal/mol): -1775.295124535
Atomization free energy at 298.15 K (kcal/mol): -1642.1452448431