Molecule SMILES: CC#CC#CC1COC1
Rotational constants A, B, C (GHz): 8.22158, 0.49094, 0.48373
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 98.34
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 2254.7714
Zero-point vibrational energy (Hartree): 0.134471
Internal energy at 0 K (Hartree): -384.624884
Internal energy at 298.15 K (Hartree): -384.615171
Enthalpy at 298.15 K (Hartree): -384.614227
Free energy at 298.15 K (Hartree): -384.662949
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1746.9505430051
Atomization energy at 298.15 K (kcal/mol): -1755.9659648081
Atomization enthalpy at 298.15 K (kcal/mol): -1765.448880816
Atomization free energy at 298.15 K (kcal/mol): -1634.9527366851