Molecule SMILES: CCC#CCC1CO1
Rotational constants A, B, C (GHz): 6.96386, 0.70742, 0.68835
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1681.9326
Zero-point vibrational energy (Hartree): 0.152044
Internal energy at 0 K (Hartree): -347.758462
Internal energy at 298.15 K (Hartree): -347.749265
Enthalpy at 298.15 K (Hartree): -347.748321
Free energy at 298.15 K (Hartree): -347.79447
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1734.2773712411
Atomization energy at 298.15 K (kcal/mol): -1744.504512923
Atomization enthalpy at 298.15 K (kcal/mol): -1754.581052445
Atomization free energy at 298.15 K (kcal/mol): -1616.744935541