Molecule SMILES: C#CCC#CCC1CO1
Rotational constants A, B, C (GHz): 6.11163, 0.53325, 0.52011
Dipole moment mu (Debye): 1.5109
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 2080.901
Zero-point vibrational energy (Hartree): 0.132922
Internal energy at 0 K (Hartree): -384.598031
Internal energy at 298.15 K (Hartree): -384.58829
Enthalpy at 298.15 K (Hartree): -384.587345
Free energy at 298.15 K (Hartree): -384.635132
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1730.1000438281
Atomization energy at 298.15 K (kcal/mol): -1739.0978953791
Atomization enthalpy at 298.15 K (kcal/mol): -1748.580183878
Atomization free energy at 298.15 K (kcal/mol): -1617.4973188321