Molecule SMILES: OC1CC=CC1C#C
Rotational constants A, B, C (GHz): 3.72598, 1.80351, 1.37846
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 901.1799
Zero-point vibrational energy (Hartree): 0.130052
Internal energy at 0 K (Hartree): -346.576939
Internal energy at 298.15 K (Hartree): -346.569377
Enthalpy at 298.15 K (Hartree): -346.568433
Free energy at 298.15 K (Hartree): -346.608582
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1620.712674948
Atomization energy at 298.15 K (kcal/mol): -1630.188688357
Atomization enthalpy at 298.15 K (kcal/mol): -1639.079235869
Atomization free energy at 298.15 K (kcal/mol): -1513.812124235