Molecule SMILES: OC1(CCC1C#C)C#C
Rotational constants A, B, C (GHz): 2.34145, 1.36654, 1.10331
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1163.4483
Zero-point vibrational energy (Hartree): 0.132518
Internal energy at 0 K (Hartree): -384.604184
Internal energy at 298.15 K (Hartree): -384.594847
Enthalpy at 298.15 K (Hartree): -384.593903
Free energy at 298.15 K (Hartree): -384.637957
Heat capacity at 298.15 K (cal/mol K): 35.362
Atomization energy at 0 K (kcal/mol): -1733.961106705
Atomization energy at 298.15 K (kcal/mol): -1743.2124718921
Atomization enthalpy at 298.15 K (kcal/mol): -1752.6953879
Atomization free energy at 298.15 K (kcal/mol): -1619.270031757