Molecule SMILES: C#CCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.96697, 0.92892, 0.77033
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1463.4353
Zero-point vibrational energy (Hartree): 0.132061
Internal energy at 0 K (Hartree): -384.598115
Internal energy at 298.15 K (Hartree): -384.58856
Enthalpy at 298.15 K (Hartree): -384.587616
Free energy at 298.15 K (Hartree): -384.633065
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1730.1527545841
Atomization energy at 298.15 K (kcal/mol): -1739.2673228091
Atomization enthalpy at 298.15 K (kcal/mol): -1748.750238817
Atomization free energy at 298.15 K (kcal/mol): -1616.2002577291